Synthesis and structure determination of seven ternary bis­muthides: crystal chemistry of the RELi₃Bi₂ family (RE = La-Nd, Sm, Gd, and Tb)

Zintl phases are renowned for their diverse crystal structures with rich structural chemistry and have recently exhibited some remarkable heat- and charge-transport properties. The ternary bis­muthides RELi₃Bi₂ (RE = La-Nd, Sm, Gd, and Tb) (namely, lanthanum trilithium dibismuthide, LaLi₃Bi₂, cerium trilithium dibismuthide, CeLi₃Bi₂, praseodymium trilithium dibismuthide, PrLi₃Bi₂, neo­dymium trilithium dibismuthide, NdLi₃Bi₂, samarium trilithium dibismuthide, SmLi₃Bi₂, gadolinium trilithium dibismuthide, GdLi₃Bi₂, and terbium trilithium dibismuthide, TbLi₃Bi₂) were synthesized by high-temperature reactions of the elements in sealed Nb ampoules. Single-crystal X-ray diffraction analysis shows that all seven compounds are isostructural and crystallize in the LaLi₃Sb₂ type structure in the trigonal space group Pm1 (Pearson symbol hP6). The unit-cell volumes decrease monotonically on moving from the La to the Tb compound, owing to the lanthanide contraction. The structure features a rare-earth metal atom and one Li atom in a nearly perfect octa­hedral coordination by six Bi atoms. The second crystallographically unique Li atom is surrounded by four Bi atoms in a slightly distorted tetra­hedral geometry. The atomic arrangements are best described as layered structures consisting of two-dimensional layers of fused LiBi₄ tetra­hedra and LiBi₆ octa­hedra, separated by rare-earth metal cations. As such, these compounds are expected to be valance-precise semiconductors, whose formulae can be represented as (RE³⁺)(Li¹⁺)₃(Bi^3-)₂.

S1. Introduction

Zintl phases are a class of compounds that provokes the inter­est of a number of solid-state chemists around the globe. They are renowned for their diverse crystal structures with rich structural chemistry (McNeil et al., 1973; Schäfer et al., 1973; Sevov, 2002; Kauzlarich et al., 2007), but recently they have captured the attention of the thermoelectric community due to some remarkable heat- and charge-transport properties found within their realm. For example, Yb₁₄MnSb₁₁, a Zintl phase with a very complicated structure, has become known as the best thermoelectric p-type material for high-temperature applications (Kauzlarich et al., 2007; Brown et al., 2006). The promise of this class of compounds as new thermoelectric materials has renewed the inter­est in exploratory studies for new Zintl phases with complex crystal structures, suitable electrical conductivity, and low thermal conductivity (Kauzlarich et al., 2007).

In the classical description, a Zintl phase contains electropositive alkali or alkaline-earth metals, and the main-group elements from groups 13–15. In such compounds, the electropositive metals donate their electrons to the more electronegative atoms, resulting in the formation of cations and (poly)anions, so that each element achieves complete octet of electrons in their valence shells (Schäfer et al., 1973; Sevov, 2002). The classical Zintl phases are therefore diamagnetic (or exhibit temperature-independent paramagnetism), and valence-precise insulators/semiconductors, by nature (Schäfer et al., 1973; Sevov, 2002).

In recent years, however, there have been numerous examples of compounds that do not completely follow the traditional Zintl ideas, yet, can be still rationalized as consisting of anions of heavier elements (from groups 13–15) and counter-cations for group 1, 2, or 3. Such `borderline' Zintl phases have a wide range of electrical properties ranging from narrow-band-gap semiconductors (e.g. Yb₅In₂Sb₆ and Yb₅Ga₂Sb₆; Kim et al., 2000; Subbarao et al., 2013), metals [e.g. Ba₃Sn₄As₆ (Lam & Mar, 2001), Ca₁₄MnSb₁₁ (Rehr et al., 1994), etc.], and even superconductors such as BaSn₃ (T_C = 4.3 K; Schäfer et al., 2011) and SrSn₃ (T_C = 5.4 K) (Fässler & Hoffmann, 2000).

Inspired from these discoveries, over the last decade, our research group has been actively involved in the field of new solid-state materials, Zintl phases, and polar inter­metallics more specifically. We have identified several new compounds in the last two years alone (Makongo et al., 2014; Liu et al., 2015; Wang et al., 2015; Zhang et al., 2015). Over the course of the work, our efforts to alter the structures and fine-tune the electronic properties of rare-earth metals germanides we had worked on previously provided some unexpected results. We had hypothesized that by substitution of the very small lithium ions at rare-earth metal positions (RE hereafter), magnetic inter­actions could be modulated. Instead, we discovered a wealth of new compounds revealing the dual role of Li, as both a cation (electron-donor) and a partner in the covalent bonding. Examples of such compounds include RELiGe₂ (RE = La–Nd, Sm, and Eu; Bobev et al., 2012), RE₂Li₂Ge₃ and RE₃Li₄Ge₄ (Guo et al. (Guo, You & Bobev, 2012), and RE₇Li₈Ge₁₀ and RE₁₁Li₁₂Ge₁₆ (RE = La–Nd, Sm; Guo, You, Jung & Bobev, 2012).

Expanding on the same ideas, we have turned our focus recently to Li-bearing pnictides for thermoelectric applications. During our early exploratory studies of the ternary RE–Li–Pn (Pn = Pnictogen = group 15) systems, we encountered a number of new phases. Some were surprisingly simple, such as RELi₃Sb₂ (RE = Ce–Nd, Sm, Gd–Ho; Schäfer et al., 2013). Some of the members of the family had been recognized before, but had been structurally misrepresented. Our work showed that they all crystallize in the LaLi₃Sb₂ structure type (Grund et al., 1984). As we noted earlier, some of the compounds we dealt with had been synthesized by Schuster and co-workers, but were originally reported with the formulae RELi₂Sb₂ (CaAl₂Si₂ type, space group P3m1, Pearson symbol hP5) (Schuster & Fischer, 1979; Fischer & Schuster, 1980, 1982; Zwiener et al., 1981; Grund et al., 1984). Subsequent neutron diffraction studies revealed that these structures actually contain an additional Li atom (per formula, augmenting the compositions to RELi₃Pn₂, which unlike the electron deficient RELi₂Pn₂ (RE³⁺)(Li¹⁺)₂(Pn^3-)₂ can be charge-balanced as (RE³⁺)(Li¹⁺)₃ (Pn^3-)₂ (Grund et al., 1984).

In this report, we present the structural aspects of the isotypic bis­muthides. We detail the crystal structures of all seven RELi₃Bi₂ (RE = La, Ce, Pr, Nd, Sm, Gd, and Tb) compounds, established from single-crystal X-ray diffraction work. The title compounds are isostructural and isoelectronic, and crystallize in the same structure as their Sb-based counterparts, namely, the LaLi₃Sb₂ structure type (Grund et al., 1984).

S2. Experimental

S2.1. Synthesis and crystallization

The RELi₃Bi₂ (RE = La–Sm, Gd, and Tb) compounds were obtained by high-temperature solid-state reactions of the respective elements in sealed niobium ampoules. The following rea­cta­nts were used for the syntheses: Li, La, Ce, Pr, Nd, Sm, Gd, and Bi. The metals were purchased from Alfa or Sigma–Aldrich with stated purity higher than 99.9 wt%.

All chemical manipulations were performed either inside an argon-filled dry glove-box or under vacuum. The surface of the lithium and the rare-earth metals were first shaved to remove any oxidized layer prior to use. The rea­cta­nts were weighed in stoichiometric ratios with a total mass of approximately 0.35 to 0.6 g and transferred into Nb tubes, which were then subsequently welded under an argon atmosphere. Further, these Nb ampoules were encapsulated inside fused silica tubes and sealed under vacuum (ca 10 ^-4 Torr; 1 Torr = 133.322 Pa) to avoid oxidation during the heat treatment. These silica tubes were then placed inside temperature-controlled furnaces. The optimized synthetic procedure involves heating the mixtures to 1173 K at a rate of 100 K h^-1, equilibration for 24 h before cooling to 1073 K with a rate of 5 K h^-1. The reaction mixtures were annealed at 1073 K for 96 h and finally cooled to 373 K with a cooling rate of 10 K h^-1.

The products were irregularly shaped small crystals with a silver tinge. The products were not homogeneous and the targeted single crystals were selected manually using an optical microscope (based on appearance and confirmed by subsequent single-crystal X-ray diffraction work). The side products are as yet unidentified.

All the compounds in this series were found to be air and moisture sensitive.

Energy-dispersive X-ray (EDX) analyses were carried out on a Jeol 7400 F electron microscope, equipped with an INCA-OXFORD energy-dispersive spectrometer. The chemical compositions could not be reliably established because the EDX method is not sensitive enough to allow qu­anti­tative determination for Li, especially in the presence of very heavy elements.

Powder patterns were taken at room temperature on a Rigaku MiniFlex powder diffractometer using filtered Cu Kα radiation (λ = 1.54056 Å). The data were used for phase-dentification only. Irrespective of the method of synthesis, single-phase product was never obtained.

S2.2. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1. Due to the air sensitivity, the single crystals were selected inside the argon-filled glove-box under an optical microscope. The crystals were cut with a scalpel to suitable (smaller) sizes. The X-ray absorption coefficients are very high; therefore we tried to minimize these effects by working with crystals in the range of 0.050–0.060 mm or smaller. Inspection and cutting were carried out in a drop of Paratone oil. The selected specimens were scooped up with micro-loops (obtained from MiTeGen) and transferred immediately to the single-crystal X-ray diffractometer. A stream of cold nitro­gen was used to protect the crystals from the ambient air.

After the quality of the crystals was confirmed by rapid scans, full spheres of intensity data were collected for all seven compounds. The raw data were integrated using the APEX2 software package (Bruker, 2007). The centrosymmetric trigonal space group P3m1 (No. 164) was chosen based on the (absence of) systematic absences and intensity statistics. All crystal structures were solved in a straightforward manner using direct methods, which provided the positions of the Bi and rare-earth metal atoms at the crystallographic sites 2d and 1a, respectively. Subsequent full-matrix least-squares/difference Fourier cycles were performed to locate the remaining two Li atoms from the Fourier maps. The isotropic refinement converged smoothly to satisfactory residuals for all refinements. The isotropic displacement parameters for the Li atoms (especially for atom Li2 in an o­cta­hedral coordination) were larger. A small disorder of the small Li atom in an o­cta­hedral hole, formed by hexagonal close packing of Bi atoms, can be proposed, but could not be reliably established. Hence, the isotropic displacement parameters of the Li2 atoms were constrained to those of the Li1 atoms using the EADP command. In the final least-squares cycles, the Bi and rare-earth metal atoms were refined anisotropically.

The final difference Fourier maps were generally flat. The small residual peaks are located at (2/3, 1/3, 0.37) for LaLi₃Bi₂ (1.23 e^- Å^-3), which is ca 0.16 Å from Li1; at (2/3, 1/3, 0.36) for CeLi₃Bi₂ (1.29 e^- Å^-3), which is ca 0.1 Å from Li1; at (2/3, 1/3, 0.98) for PrLi₃Bi₂ (1.62 e^- Å^-3), which is ca 1.7 Å from Bi1; at (0.82, 0.41, 0.70) for NdLi₃Bi₂ (1.80 e^- Å^-3), which is ca 0.7 Å from Bi1; at (0.19, 0.19, 0) for SmLi₃Bi₂ (1.10 e^- Å^-3), which is ca 0.9 Å from Sm1; at (2/3, 1/3, 0.86) for GdLi₃Bi₂ (2.57 e^- Å^-3) which is ca 0.8 Å from Bi1; at (0.56, 0.11, 0.74) for TbLi₃Bi₂ (1.17 e^- Å^-3) which is ca 0.9 Å from Bi1. The deepest holes (1–3 e^- Å^-3) were almost always in the proximity of lithium, attesting to the difficulty of refining light atoms in the presence of nearby very heavy elements.

The site-occupancy factors (sof) of the RE and Bi atoms were refined by freeing the occupancy of each individual site, while the remaining ones [sites?]were kept fixed. These trial refinements did not indicate any vacancies.

Before preparing the material for publication, for uniformity, all atomic coordinates were standardized using the program STRUCTURE TIDY (Gelato & Parthé, 1987).

S3. Results and discussion

At the outset, we point out that the syntheses and the structural determinations of NdLi₃Bi₂ and TbLi₃Bi₂ are being reported for the very first time. The other compounds in the series have been mentioned in various papers (Winter & Pöttgen, 2014; Grund et al., 1984) and can be found in the structural databases, but only their unit-cell parameters have been deduced from the respective powder X-ray diffraction patterns, i.e. the structures have never been refined. We also note here that our single-crystal unit-cell parameters are in excellent agreement with the literature.

A representation of this trigonal structure is shown in Fig. 1. The space group is P3m1 and the structure bears the Pearson symbol hP6. The asymmetric unit of the structure contains four atoms: one RE atom (site symmetry 3m.), two Li atoms [Li1 (3m.) and Li2 (3m.)], and one Bi atom (3m.). The unit-cell parameters (a and c constants) gradually decrease on moving from LaLi₃Bi₂ to TbLi₃Bi₂, as expected, following the lanthanide contraction and the diminishing size of the rare-earth metal atoms.

The crystal structure of these compounds can be visualized as a close-packed hexagonal array of Bi atoms in which Li1 atoms fill half of the available tetra­hedral voids, whereas the RE and Li2 atoms occupy the o­cta­hedral voids. The resulting structure is two-dimensional in nature, consisting of [Li1₂Bi₂]^4- layers separated by RE³⁺ cations (Fig. 2). The Li1 atoms in these layers are bonded to four Bi atoms in a slightly distorted tetra­hedral geometry. These two-dimensional layers are composed of edge-shared Li1Bi₄ units. The Li2 atoms, which had been previously missed in the early structural studies are at the center of [Bi₆] o­cta­hedral units within the [Li1₂Bi₂]^4- layers, as shown in Fig. 2. They are essential, as the valence-electron count would be unbalanced had Li2 been missing – the RELi₃Bi₂ family are Zintl phases, whose formula can be represented as (RE³⁺)(Li¹⁺)₃(Bi^3-)₂. This notion was confirmed by the electronic band structure calculations for LaLi₃Sb₂, published by us (Schäfer et al., 2013).

The three Li1—Bi bond lengths in the ab plane are the shortest, 2.779 (7) Å, for the Tb compound (smallest unit cell) and the largest, 2.813 (6) Å, for the La compound (largest unit cell). The fourth Li1—Bi bond length is longer in all compounds, and consistently follows the same trend, rooted in the lanthanide contraction: the Li1—Bi bond lengths range from 2.95 (2) to 2.89 (4) Å when moving across the RELi₃Bi₂ (RE = La–Nd, Sm, Gd, and Tb) series. These values are consistent with those found in LaLiBi₂ [2.878 (1) Å; Pan et al., 2006] and the Li atoms in a tetra­hedral coordination in the newly discovered Eu₄Li₇Bi₆ [2.82 (3)–2.93 (3) Å; Schäfer et al., 2014].

Li2—Bi inter­actions are systematically weaker than Li1—Bi and the distances are understandably longer – ranging from 3.2804 (3) to 3.2515 (6) Å on moving from LaLi₃Bi₂ to GdLi₃Bi₂. For the Tb compound, a very subtle increase in the Li2—Bi distance [3.2527 (5) Å] is observed. There are only a few other examples of bis­muthides which show similarly long Li—Bi bonds, for example, AuBi [3.325 (1) Å] and Li₂AgBi [3.368 (1) Å] (Pauly et al., 1968a), and Li₂MgBi [3.378 (1) Å; Pauly et al., 1968b]; the Li atoms in these structures are also o­cta­hedrally connected to six Bi atoms. The same holds true for the Li atoms in an o­cta­hedral coordination in Eu₄Li₇Bi₆, with Li—Bi distances in the range 3.2832 (7)–3.3427 (5) Å (Schäfer et al., 2014)

The lengths of the RE—Bi contacts also decrease on moving from LaLi₃Bi₂ [3.2107 (5) Å] to TbLi₃Bi₂ [3.3299 (3) Å], reflecting the contraction of the unit cells. These distances are in good agreement when compared with the corresponding distances in compounds such as LaBi [3.305 (1) Å; Abdusalyamova et al., 1988], and SmBi [3.179 (1) Å] and GbBi [3.155 (1) Å] (Yoshihara et al., 1975), where all RE atoms are also coordinated to six Bi atoms in an o­cta­hedral fashion. In our earlier study on a related isostructural compound, viz. LaLi₃Sb₂, we found that the electronic band structure of this anti­monide shows overlapping of La 5d and Sb 5p bands, thus, indicating some extent of covalent bonding between La and Sb (Schäfer et al., 2013). Based on the RE—Bi distances, we can argue that the notion of some degree of covalency of the bonding between La and Bi can be also extended in the title bis­muthides.

Lastly, we would also like to briefly note the closely related crystal structure of well known CaAl₂Si₂ (same space group, one fewer atom). The relation between the two structures is shown in Fig. 1. The two structures are topologically very similar, and RELi₃Bi₂ can be obtained by filling the vacant o­cta­hedral sites in the `parent' CaAl₂Si₂ structure (the Li2 atoms). Hence, as also noted in other papers, the structure of the pnictides RELi₃Pn₂ can also be referred as the stuffed version of the CaAl₂Si₂ structure. Winter & Pöttgen (2014) also pointed out isopointal hydride–halide phases of the alkaline-earth metals with compositions AE₂H₃X (AE = Ca, Sr, Ba; X = Cl, Br, I). Along these lines, we recall that the CaAl₂Si₂ structure is isopointal with La₂SO₂, which is an ordered ternary variant of the La₂O₃ structure.

Computing details

For all compounds, data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: CrystalMaker (Palmer, 2007); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures

	Fig. 1. A view of the structure of RELi3Bi2 emphasizing the polyanionic [Li12Bi2]^4- layers. The figure also illustrates the structural relationship between CaAl2Si2 (Pearson symbol hP5) and RELi3Bi2 (Pearson symbol hP6).
	Fig. 2. The coordination environments of (a) Li1 (shown in blue), (b) Li2 (magenta), and (c) RE (black) atoms.

(LaLi3Bi2) Lanthanum trilithium dibismuthide

Crystal data

LaLi3Bi2	Dx = 6.645 Mg m^−3
Mr = 577.69	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1334 reflections
a = 4.7010 (3) Å	θ = 2.7–30.4°
c = 7.5431 (11) Å	µ = 67.89 mm^−1
V = 144.36 (2) Å^3	T = 200 K
Z = 1	Irregular, silver
F(000) = 232	0.05 × 0.04 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer	202 independent reflections
Radiation source: fine-focus sealed tube	197 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
φ and ω scans	θmax = 30.4°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
Tmin = 0.118, Tmax = 0.182	k = −6→6
2231 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.013	w = 1/[σ^2(Fo^2) + (0.0079P)^2 + 0.5698P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.026	(Δ/σ)max < 0.001
S = 1.16	Δρmax = 1.23 e Å^−3
202 reflections	Δρmin = −1.21 e Å^−3
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0161 (9)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li1	0.3333	0.6667	0.646 (3)	0.028 (3)*
Li2	0.0000	0.0000	0.5000	0.028 (3)*
La1	0.0000	0.0000	0.0000	0.00639 (15)
Bi1	0.3333	0.6667	0.25575 (4)	0.00720 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
La1	0.00649 (19)	0.00649 (19)	0.0062 (3)	0.00324 (10)	0.000	0.000
Bi1	0.00683 (14)	0.00683 (14)	0.00794 (17)	0.00342 (7)	0.000	0.000

Geometric parameters (Å, º)

Li1—Bi1^i	2.813 (6)	Li2—Bi1^iii	3.2804 (3)
Li1—Bi1^ii	2.813 (6)	Li2—Bi1^x	3.2804 (3)
Li1—Bi1^iii	2.813 (6)	La1—Bi1^xi	3.3298 (3)
Li1—Li2^iv	2.930 (8)	La1—Bi1^xii	3.3298 (3)
Li1—Li2	2.930 (8)	La1—Bi1^ix	3.3298 (3)
Li1—Li2^v	2.930 (8)	La1—Bi1	3.3299 (3)
Li1—Bi1	2.95 (2)	La1—Bi1^xiii	3.3299 (3)
Li1—Li1^i	3.50 (3)	La1—Bi1^x	3.3299 (3)
Li1—Li1^iii	3.50 (3)	La1—Li2^xiv	3.7715 (5)
Li1—Li1^ii	3.50 (3)	La1—Li1^xv	3.806 (15)
Li1—La1^vi	3.806 (15)	La1—Li1^i	3.806 (15)
Li1—La1^vii	3.806 (15)	La1—Li1^xiv	3.806 (15)
Li2—Li1^viii	2.930 (8)	La1—Li1^viii	3.806 (15)
Li2—Li1^i	2.930 (8)	Bi1—Li1^i	2.813 (6)
Li2—Li1^ix	2.930 (8)	Bi1—Li1^ii	2.813 (6)
Li2—Li1^iii	2.930 (8)	Bi1—Li1^iii	2.813 (6)
Li2—Li1^x	2.930 (8)	Bi1—Li2^iv	3.2804 (3)
Li2—Bi1^i	3.2804 (3)	Bi1—Li2^v	3.2804 (3)
Li2—Bi1^ix	3.2804 (3)	Bi1—La1^iv	3.3299 (3)
Li2—Bi1^viii	3.2804 (3)	Bi1—La1^v	3.3299 (3)
Li2—Bi1	3.2804 (3)
Bi1^i—Li1—Bi1^ii	113.4 (4)	Li1^i—Li2—Bi1^x	53.50 (18)
Bi1^i—Li1—Bi1^iii	113.4 (4)	Li1^ix—Li2—Bi1^x	126.50 (18)
Bi1^ii—Li1—Bi1^iii	113.4 (4)	Li1—Li2—Bi1^x	126.50 (18)
Bi1^i—Li1—Li2^iv	173.1 (8)	Li1^iii—Li2—Bi1^x	123.7 (4)
Bi1^ii—Li1—Li2^iv	69.64 (4)	Li1^x—Li2—Bi1^x	56.3 (4)
Bi1^iii—Li1—Li2^iv	69.64 (4)	Bi1^i—Li2—Bi1^x	88.463 (8)
Bi1^i—Li1—Li2	69.64 (4)	Bi1^ix—Li2—Bi1^x	91.537 (8)
Bi1^ii—Li1—Li2	173.1 (8)	Bi1^viii—Li2—Bi1^x	88.463 (8)
Bi1^iii—Li1—Li2	69.64 (4)	Bi1—Li2—Bi1^x	91.537 (8)
Li2^iv—Li1—Li2	106.7 (4)	Bi1^iii—Li2—Bi1^x	180.0
Bi1^i—Li1—Li2^v	69.64 (4)	Bi1^xi—La1—Bi1^xii	89.803 (9)
Bi1^ii—Li1—Li2^v	69.64 (4)	Bi1^xi—La1—Bi1^ix	90.197 (8)
Bi1^iii—Li1—Li2^v	173.1 (8)	Bi1^xii—La1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.7 (4)	Bi1^xi—La1—Bi1	180.000 (9)
Li2—Li1—Li2^v	106.7 (4)	Bi1^xii—La1—Bi1	90.197 (9)
Bi1^i—Li1—Bi1	105.2 (4)	Bi1^ix—La1—Bi1	89.803 (9)
Bi1^ii—Li1—Bi1	105.2 (4)	Bi1^xi—La1—Bi1^xiii	89.802 (9)
Bi1^iii—Li1—Bi1	105.2 (4)	Bi1^xii—La1—Bi1^xiii	89.802 (8)
Li2^iv—Li1—Bi1	67.9 (4)	Bi1^ix—La1—Bi1^xiii	90.198 (8)
Li2—Li1—Bi1	67.9 (4)	Bi1—La1—Bi1^xiii	90.197 (8)
Li2^v—Li1—Bi1	67.9 (4)	Bi1^xi—La1—Bi1^x	90.198 (9)
Bi1^i—Li1—Li1^i	54.35 (13)	Bi1^xii—La1—Bi1^x	90.198 (8)
Bi1^ii—Li1—Li1^i	122.7 (3)	Bi1^ix—La1—Bi1^x	89.802 (8)
Bi1^iii—Li1—Li1^i	122.7 (3)	Bi1—La1—Bi1^x	89.803 (8)
Li2^iv—Li1—Li1^i	118.7 (10)	Bi1^xiii—La1—Bi1^x	180.0
Li2—Li1—Li1^i	53.3 (2)	Bi1^xi—La1—Li2	125.404 (6)
Li2^v—Li1—Li1^i	53.3 (2)	Bi1^xii—La1—Li2	125.404 (6)
Bi1—Li1—Li1^i	50.9 (6)	Bi1^ix—La1—Li2	54.596 (6)
Bi1^i—Li1—Li1^iii	122.7 (3)	Bi1—La1—Li2	54.596 (6)
Bi1^ii—Li1—Li1^iii	122.7 (3)	Bi1^xiii—La1—Li2	125.404 (6)
Bi1^iii—Li1—Li1^iii	54.35 (13)	Bi1^x—La1—Li2	54.596 (6)
Li2^iv—Li1—Li1^iii	53.3 (2)	Bi1^xi—La1—Li2^xiv	54.596 (6)
Li2—Li1—Li1^iii	53.3 (2)	Bi1^xii—La1—Li2^xiv	54.596 (6)
Li2^v—Li1—Li1^iii	118.7 (10)	Bi1^ix—La1—Li2^xiv	125.404 (6)
Bi1—Li1—Li1^iii	50.9 (6)	Bi1—La1—Li2^xiv	125.404 (6)
Li1^i—Li1—Li1^iii	84.4 (8)	Bi1^xiii—La1—Li2^xiv	54.596 (6)
Bi1^i—Li1—Li1^ii	122.7 (3)	Bi1^x—La1—Li2^xiv	125.404 (6)
Bi1^ii—Li1—Li1^ii	54.35 (13)	Li2—La1—Li2^xiv	180.0
Bi1^iii—Li1—Li1^ii	122.7 (3)	Bi1^xi—La1—Li1^xv	45.83 (4)
Li2^iv—Li1—Li1^ii	53.3 (2)	Bi1^xii—La1—Li1^xv	100.1 (2)
Li2—Li1—Li1^ii	118.7 (10)	Bi1^ix—La1—Li1^xv	79.9 (2)
Li2^v—Li1—Li1^ii	53.3 (2)	Bi1—La1—Li1^xv	134.17 (4)
Bi1—Li1—Li1^ii	50.9 (6)	Bi1^xiii—La1—Li1^xv	45.83 (4)
Li1^i—Li1—Li1^ii	84.4 (8)	Bi1^x—La1—Li1^xv	134.17 (4)
Li1^iii—Li1—Li1^ii	84.4 (8)	Li2—La1—Li1^xv	134.5 (2)
Bi1^i—Li1—La1^vi	58.1 (3)	Li2^xiv—La1—Li1^xv	45.5 (2)
Bi1^ii—Li1—La1^vi	58.1 (3)	Bi1^xi—La1—Li1^i	134.17 (4)
Bi1^iii—Li1—La1^vi	120.3 (7)	Bi1^xii—La1—Li1^i	79.9 (2)
Li2^iv—Li1—La1^vi	126.5 (3)	Bi1^ix—La1—Li1^i	100.1 (2)
Li2—Li1—La1^vi	126.5 (3)	Bi1—La1—Li1^i	45.83 (4)
Li2^v—Li1—La1^vi	66.64 (16)	Bi1^xiii—La1—Li1^i	134.17 (4)
Bi1—Li1—La1^vi	134.5 (2)	Bi1^x—La1—Li1^i	45.83 (4)
Li1^i—Li1—La1^vi	99.5 (3)	Li2—La1—Li1^i	45.5 (2)
Li1^iii—Li1—La1^vi	174.6 (8)	Li2^xiv—La1—Li1^i	134.5 (2)
Li1^ii—Li1—La1^vi	99.5 (3)	Li1^xv—La1—Li1^i	180.000 (1)
Bi1^i—Li1—La1^vii	120.3 (7)	Bi1^xi—La1—Li1^xiv	100.1 (2)
Bi1^ii—Li1—La1^vii	58.1 (3)	Bi1^xii—La1—Li1^xiv	45.83 (4)
Bi1^iii—Li1—La1^vii	58.1 (3)	Bi1^ix—La1—Li1^xiv	134.17 (4)
Li2^iv—Li1—La1^vii	66.64 (16)	Bi1—La1—Li1^xiv	79.9 (2)
Li2—Li1—La1^vii	126.5 (3)	Bi1^xiii—La1—Li1^xiv	45.83 (4)
Li2^v—Li1—La1^vii	126.5 (3)	Bi1^x—La1—Li1^xiv	134.17 (4)
Bi1—Li1—La1^vii	134.5 (2)	Li2—La1—Li1^xiv	134.5 (2)
Li1^i—Li1—La1^vii	174.6 (8)	Li2^xiv—La1—Li1^xiv	45.5 (2)
Li1^iii—Li1—La1^vii	99.5 (3)	Li1^xv—La1—Li1^xiv	76.3 (4)
Li1^ii—Li1—La1^vii	99.5 (3)	Li1^i—La1—Li1^xiv	103.7 (4)
La1^vi—Li1—La1^vii	76.3 (4)	Bi1^xi—La1—Li1^viii	79.9 (2)
Li1^viii—Li2—Li1^i	106.7 (4)	Bi1^xii—La1—Li1^viii	134.17 (4)
Li1^viii—Li2—Li1^ix	73.3 (4)	Bi1^ix—La1—Li1^viii	45.83 (4)
Li1^i—Li2—Li1^ix	180.000 (1)	Bi1—La1—Li1^viii	100.1 (2)
Li1^viii—Li2—Li1	180.000 (1)	Bi1^xiii—La1—Li1^viii	134.17 (4)
Li1^i—Li2—Li1	73.3 (4)	Bi1^x—La1—Li1^viii	45.83 (4)
Li1^ix—Li2—Li1	106.7 (4)	Li2—La1—Li1^viii	45.5 (2)
Li1^viii—Li2—Li1^iii	106.7 (4)	Li2^xiv—La1—Li1^viii	134.5 (2)
Li1^i—Li2—Li1^iii	106.7 (4)	Li1^xv—La1—Li1^viii	103.7 (4)
Li1^ix—Li2—Li1^iii	73.3 (4)	Li1^i—La1—Li1^viii	76.3 (4)
Li1—Li2—Li1^iii	73.3 (4)	Li1^xiv—La1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	73.3 (4)	Li1^i—Bi1—Li1^ii	113.4 (4)
Li1^i—Li2—Li1^x	73.3 (4)	Li1^i—Bi1—Li1^iii	113.4 (4)
Li1^ix—Li2—Li1^x	106.7 (4)	Li1^ii—Bi1—Li1^iii	113.4 (4)
Li1—Li2—Li1^x	106.7 (4)	Li1^i—Bi1—Li1	74.8 (4)
Li1^iii—Li2—Li1^x	180.0 (8)	Li1^ii—Bi1—Li1	74.8 (4)
Li1^viii—Li2—Bi1^i	126.50 (18)	Li1^iii—Bi1—Li1	74.8 (4)
Li1^i—Li2—Bi1^i	56.3 (4)	Li1^i—Bi1—Li2^iv	130.6 (4)
Li1^ix—Li2—Bi1^i	123.7 (4)	Li1^ii—Bi1—Li2^iv	56.9 (2)
Li1—Li2—Bi1^i	53.50 (18)	Li1^iii—Bi1—Li2^iv	56.9 (2)
Li1^iii—Li2—Bi1^i	126.50 (18)	Li1—Bi1—Li2^iv	55.830 (6)
Li1^x—Li2—Bi1^i	53.50 (18)	Li1^i—Bi1—Li2^v	56.9 (2)
Li1^viii—Li2—Bi1^ix	53.50 (18)	Li1^ii—Bi1—Li2^v	56.9 (2)
Li1^i—Li2—Bi1^ix	123.7 (4)	Li1^iii—Bi1—Li2^v	130.6 (4)
Li1^ix—Li2—Bi1^ix	56.3 (4)	Li1—Bi1—Li2^v	55.830 (7)
Li1—Li2—Bi1^ix	126.50 (18)	Li2^iv—Bi1—Li2^v	91.537 (8)
Li1^iii—Li2—Bi1^ix	53.50 (18)	Li1^i—Bi1—Li2	56.9 (2)
Li1^x—Li2—Bi1^ix	126.50 (18)	Li1^ii—Bi1—Li2	130.6 (4)
Bi1^i—Li2—Bi1^ix	180.0	Li1^iii—Bi1—Li2	56.9 (2)
Li1^viii—Li2—Bi1^viii	56.3 (4)	Li1—Bi1—Li2	55.830 (6)
Li1^i—Li2—Bi1^viii	126.50 (18)	Li2^iv—Bi1—Li2	91.537 (9)
Li1^ix—Li2—Bi1^viii	53.50 (18)	Li2^v—Bi1—Li2	91.537 (9)
Li1—Li2—Bi1^viii	123.7 (4)	Li1^i—Bi1—La1^iv	159.8 (4)
Li1^iii—Li2—Bi1^viii	126.50 (18)	Li1^ii—Bi1—La1^iv	76.0 (3)
Li1^x—Li2—Bi1^viii	53.50 (18)	Li1^iii—Bi1—La1^iv	76.0 (3)
Bi1^i—Li2—Bi1^viii	91.537 (9)	Li1—Bi1—La1^iv	125.404 (6)
Bi1^ix—Li2—Bi1^viii	88.463 (9)	Li2^iv—Bi1—La1^iv	69.574 (9)
Li1^viii—Li2—Bi1	123.7 (4)	Li2^v—Bi1—La1^iv	131.497 (3)
Li1^i—Li2—Bi1	53.50 (18)	Li2—Bi1—La1^iv	131.497 (3)
Li1^ix—Li2—Bi1	126.50 (18)	Li1^i—Bi1—La1	76.0 (3)
Li1—Li2—Bi1	56.3 (4)	Li1^ii—Bi1—La1	159.8 (4)
Li1^iii—Li2—Bi1	53.50 (18)	Li1^iii—Bi1—La1	76.0 (3)
Li1^x—Li2—Bi1	126.50 (18)	Li1—Bi1—La1	125.404 (6)
Bi1^i—Li2—Bi1	88.463 (9)	Li2^iv—Bi1—La1	131.497 (3)
Bi1^ix—Li2—Bi1	91.537 (8)	Li2^v—Bi1—La1	131.497 (2)
Bi1^viii—Li2—Bi1	180.0	Li2—Bi1—La1	69.574 (9)
Li1^viii—Li2—Bi1^iii	126.50 (18)	La1^iv—Bi1—La1	89.802 (8)
Li1^i—Li2—Bi1^iii	126.50 (18)	Li1^i—Bi1—La1^v	76.0 (3)
Li1^ix—Li2—Bi1^iii	53.50 (18)	Li1^ii—Bi1—La1^v	76.0 (3)
Li1—Li2—Bi1^iii	53.50 (18)	Li1^iii—Bi1—La1^v	159.8 (4)
Li1^iii—Li2—Bi1^iii	56.3 (4)	Li1—Bi1—La1^v	125.404 (6)
Li1^x—Li2—Bi1^iii	123.7 (4)	Li2^iv—Bi1—La1^v	131.497 (3)
Bi1^i—Li2—Bi1^iii	91.537 (8)	Li2^v—Bi1—La1^v	69.574 (9)
Bi1^ix—Li2—Bi1^iii	88.463 (8)	Li2—Bi1—La1^v	131.497 (3)
Bi1^viii—Li2—Bi1^iii	91.537 (8)	La1^iv—Bi1—La1^v	89.802 (9)
Bi1—Li2—Bi1^iii	88.463 (8)	La1—Bi1—La1^v	89.802 (9)
Li1^viii—Li2—Bi1^x	53.50 (18)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.

(CeLi3Bi2) Cerium trilithium dibismuthide

Crystal data

CeLi3Bi2	Dx = 6.780 Mg m^−3
Mr = 578.90	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1270 reflections
a = 4.6790 (6) Å	θ = 2.7–30.6°
c = 7.4776 (17) Å	µ = 69.62 mm^−1
V = 141.77 (4) Å^3	T = 200 K
Z = 1	Irregular, silver
F(000) = 233	0.05 × 0.05 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer	201 independent reflections
Radiation source: fine-focus sealed tube	196 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
φ and ω scans	θmax = 30.6°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
Tmin = 0.123, Tmax = 0.177	k = −6→6
2135 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.013	w = 1/[σ^2(Fo^2) + (0.0088P)^2 + 0.6243P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.026	(Δ/σ)max < 0.001
S = 1.17	Δρmax = 1.29 e Å^−3
201 reflections	Δρmin = −2.18 e Å^−3
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0051 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li1	0.3333	0.6667	0.647 (3)	0.030 (4)*
Li2	0.0000	0.0000	0.5000	0.030 (4)*
Ce1	0.0000	0.0000	0.0000	0.00637 (15)
Bi1	0.3333	0.6667	0.25328 (4)	0.00727 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ce1	0.00696 (19)	0.00696 (19)	0.0052 (3)	0.00348 (10)	0.000	0.000
Bi1	0.00748 (13)	0.00748 (13)	0.00684 (17)	0.00374 (7)	0.000	0.000

Geometric parameters (Å, º)

Li1—Bi1^i	2.802 (6)	Li2—Bi1^iii	3.2713 (4)
Li1—Bi1^ii	2.802 (6)	Li2—Bi1^x	3.2713 (4)
Li1—Bi1^iii	2.802 (6)	Ce1—Bi1^xi	3.2992 (4)
Li1—Li2^iv	2.918 (8)	Ce1—Bi1^xii	3.2992 (4)
Li1—Li2	2.918 (8)	Ce1—Bi1^ix	3.2992 (4)
Li1—Li2^v	2.918 (8)	Ce1—Bi1	3.2992 (4)
Li1—Bi1	2.95 (2)	Ce1—Bi1^xiii	3.2992 (4)
Li1—Li1^i	3.49 (3)	Ce1—Bi1^x	3.2992 (4)
Li1—Li1^iii	3.49 (3)	Ce1—Li2^xiv	3.7388 (9)
Li1—Li1^ii	3.49 (3)	Ce1—Li1^xv	3.775 (15)
Li1—Ce1^vi	3.775 (15)	Ce1—Li1^i	3.775 (15)
Li1—Ce1^vii	3.775 (15)	Ce1—Li1^xiv	3.775 (15)
Li2—Li1^viii	2.918 (8)	Ce1—Li1^viii	3.775 (15)
Li2—Li1^i	2.918 (8)	Bi1—Li1^i	2.802 (6)
Li2—Li1^ix	2.918 (8)	Bi1—Li1^ii	2.802 (6)
Li2—Li1^iii	2.918 (8)	Bi1—Li1^iii	2.802 (6)
Li2—Li1^x	2.918 (8)	Bi1—Li2^v	3.2713 (4)
Li2—Bi1^i	3.2713 (4)	Bi1—Li2^iv	3.2713 (4)
Li2—Bi1^ix	3.2713 (4)	Bi1—Ce1^iv	3.2992 (4)
Li2—Bi1^viii	3.2713 (4)	Bi1—Ce1^v	3.2992 (4)
Li2—Bi1	3.2713 (4)
Bi1^i—Li1—Bi1^ii	113.2 (4)	Li1—Li2—Bi1^x	126.54 (18)
Bi1^i—Li1—Bi1^iii	113.2 (4)	Li1^i—Li2—Bi1^x	53.46 (18)
Bi1^ii—Li1—Bi1^iii	113.2 (4)	Li1^ix—Li2—Bi1^x	126.54 (18)
Bi1^i—Li1—Li2^iv	173.2 (8)	Li1^iii—Li2—Bi1^x	123.5 (4)
Bi1^ii—Li1—Li2^iv	69.74 (4)	Li1^x—Li2—Bi1^x	56.5 (4)
Bi1^iii—Li1—Li2^iv	69.74 (4)	Bi1^i—Li2—Bi1^x	88.687 (12)
Bi1^i—Li1—Li2	69.74 (4)	Bi1^ix—Li2—Bi1^x	91.313 (12)
Bi1^ii—Li1—Li2	173.2 (8)	Bi1^viii—Li2—Bi1^x	88.687 (11)
Bi1^iii—Li1—Li2	69.74 (4)	Bi1—Li2—Bi1^x	91.314 (12)
Li2^iv—Li1—Li2	106.6 (4)	Bi1^iii—Li2—Bi1^x	180.0
Bi1^i—Li1—Li2^v	69.74 (4)	Bi1^xi—Ce1—Bi1^xii	90.326 (12)
Bi1^ii—Li1—Li2^v	69.74 (4)	Bi1^xi—Ce1—Bi1^ix	89.674 (12)
Bi1^iii—Li1—Li2^v	173.2 (8)	Bi1^xii—Ce1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.6 (4)	Bi1^xi—Ce1—Bi1	180.0
Li2—Li1—Li2^v	106.6 (4)	Bi1^xii—Ce1—Bi1	89.674 (12)
Bi1^i—Li1—Bi1	105.4 (4)	Bi1^ix—Ce1—Bi1	90.326 (12)
Bi1^ii—Li1—Bi1	105.4 (4)	Bi1^xi—Ce1—Bi1^xiii	90.326 (12)
Bi1^iii—Li1—Bi1	105.4 (4)	Bi1^xii—Ce1—Bi1^xiii	90.326 (12)
Li2^iv—Li1—Bi1	67.8 (4)	Bi1^ix—Ce1—Bi1^xiii	89.674 (12)
Li2—Li1—Bi1	67.8 (4)	Bi1—Ce1—Bi1^xiii	89.674 (12)
Li2^v—Li1—Bi1	67.8 (4)	Bi1^xi—Ce1—Bi1^x	89.674 (12)
Bi1^i—Li1—Li1^i	54.59 (13)	Bi1^xii—Ce1—Bi1^x	89.674 (12)
Bi1^ii—Li1—Li1^i	122.8 (3)	Bi1^ix—Ce1—Bi1^x	90.326 (12)
Bi1^iii—Li1—Li1^i	122.8 (3)	Bi1—Ce1—Bi1^x	90.326 (12)
Li2^iv—Li1—Li1^i	118.6 (10)	Bi1^xiii—Ce1—Bi1^x	180.0
Li2—Li1—Li1^i	53.3 (2)	Bi1^xi—Ce1—Li2	125.034 (8)
Li2^v—Li1—Li1^i	53.3 (2)	Bi1^xii—Ce1—Li2	125.034 (8)
Bi1—Li1—Li1^i	50.8 (6)	Bi1^ix—Ce1—Li2	54.966 (8)
Bi1^i—Li1—Li1^iii	122.8 (3)	Bi1—Ce1—Li2	54.966 (8)
Bi1^ii—Li1—Li1^iii	122.8 (3)	Bi1^xiii—Ce1—Li2	125.034 (8)
Bi1^iii—Li1—Li1^iii	54.59 (13)	Bi1^x—Ce1—Li2	54.966 (8)
Li2^iv—Li1—Li1^iii	53.3 (2)	Bi1^xi—Ce1—Li2^xiv	54.966 (8)
Li2—Li1—Li1^iii	53.3 (2)	Bi1^xii—Ce1—Li2^xiv	54.966 (8)
Li2^v—Li1—Li1^iii	118.6 (10)	Bi1^ix—Ce1—Li2^xiv	125.034 (8)
Bi1—Li1—Li1^iii	50.8 (6)	Bi1—Ce1—Li2^xiv	125.034 (9)
Li1^i—Li1—Li1^iii	84.3 (8)	Bi1^xiii—Ce1—Li2^xiv	54.966 (8)
Bi1^i—Li1—Li1^ii	122.8 (3)	Bi1^x—Ce1—Li2^xiv	125.034 (8)
Bi1^ii—Li1—Li1^ii	54.59 (13)	Li2—Ce1—Li2^xiv	180.0
Bi1^iii—Li1—Li1^ii	122.8 (3)	Bi1^xi—Ce1—Li1^xv	46.06 (4)
Li2^iv—Li1—Li1^ii	53.3 (2)	Bi1^xii—Ce1—Li1^xv	100.7 (2)
Li2—Li1—Li1^ii	118.6 (10)	Bi1^ix—Ce1—Li1^xv	79.3 (2)
Li2^v—Li1—Li1^ii	53.3 (2)	Bi1—Ce1—Li1^xv	133.94 (4)
Bi1—Li1—Li1^ii	50.8 (6)	Bi1^xiii—Ce1—Li1^xv	46.06 (4)
Li1^i—Li1—Li1^ii	84.3 (8)	Bi1^x—Ce1—Li1^xv	133.94 (4)
Li1^iii—Li1—Li1^ii	84.3 (8)	Li2—Ce1—Li1^xv	134.3 (2)
Bi1^i—Li1—Ce1^vi	58.0 (3)	Li2^xiv—Ce1—Li1^xv	45.7 (2)
Bi1^ii—Li1—Ce1^vi	58.0 (3)	Bi1^xi—Ce1—Li1^i	133.94 (4)
Bi1^iii—Li1—Ce1^vi	120.3 (7)	Bi1^xii—Ce1—Li1^i	79.3 (2)
Li2^iv—Li1—Ce1^vi	126.5 (3)	Bi1^ix—Ce1—Li1^i	100.7 (2)
Li2—Li1—Ce1^vi	126.5 (3)	Bi1—Ce1—Li1^i	46.06 (4)
Li2^v—Li1—Ce1^vi	66.50 (16)	Bi1^xiii—Ce1—Li1^i	133.94 (4)
Bi1—Li1—Ce1^vi	134.3 (2)	Bi1^x—Ce1—Li1^i	46.06 (4)
Li1^i—Li1—Ce1^vi	99.5 (3)	Li2—Ce1—Li1^i	45.7 (2)
Li1^iii—Li1—Ce1^vi	174.9 (8)	Li2^xiv—Ce1—Li1^i	134.3 (2)
Li1^ii—Li1—Ce1^vi	99.5 (3)	Li1^xv—Ce1—Li1^i	180.000 (1)
Bi1^i—Li1—Ce1^vii	120.3 (7)	Bi1^xi—Ce1—Li1^xiv	100.7 (2)
Bi1^ii—Li1—Ce1^vii	58.0 (3)	Bi1^xii—Ce1—Li1^xiv	46.06 (4)
Bi1^iii—Li1—Ce1^vii	58.0 (3)	Bi1^ix—Ce1—Li1^xiv	133.94 (4)
Li2^iv—Li1—Ce1^vii	66.50 (16)	Bi1—Ce1—Li1^xiv	79.3 (2)
Li2—Li1—Ce1^vii	126.5 (3)	Bi1^xiii—Ce1—Li1^xiv	46.06 (4)
Li2^v—Li1—Ce1^vii	126.5 (3)	Bi1^x—Ce1—Li1^xiv	133.94 (4)
Bi1—Li1—Ce1^vii	134.3 (2)	Li2—Ce1—Li1^xiv	134.3 (2)
Li1^i—Li1—Ce1^vii	174.9 (8)	Li2^xiv—Ce1—Li1^xiv	45.7 (2)
Li1^iii—Li1—Ce1^vii	99.5 (3)	Li1^xv—Ce1—Li1^xiv	76.6 (4)
Li1^ii—Li1—Ce1^vii	99.5 (3)	Li1^i—Ce1—Li1^xiv	103.4 (4)
Ce1^vi—Li1—Ce1^vii	76.6 (4)	Bi1^xi—Ce1—Li1^viii	79.3 (2)
Li1^viii—Li2—Li1	179.999 (1)	Bi1^xii—Ce1—Li1^viii	133.94 (4)
Li1^viii—Li2—Li1^i	106.6 (4)	Bi1^ix—Ce1—Li1^viii	46.06 (4)
Li1—Li2—Li1^i	73.4 (4)	Bi1—Ce1—Li1^viii	100.7 (2)
Li1^viii—Li2—Li1^ix	73.4 (4)	Bi1^xiii—Ce1—Li1^viii	133.94 (4)
Li1—Li2—Li1^ix	106.6 (4)	Bi1^x—Ce1—Li1^viii	46.06 (4)
Li1^i—Li2—Li1^ix	180.0	Li2—Ce1—Li1^viii	45.7 (2)
Li1^viii—Li2—Li1^iii	106.6 (4)	Li2^xiv—Ce1—Li1^viii	134.3 (2)
Li1—Li2—Li1^iii	73.4 (4)	Li1^xv—Ce1—Li1^viii	103.4 (4)
Li1^i—Li2—Li1^iii	106.6 (4)	Li1^i—Ce1—Li1^viii	76.6 (4)
Li1^ix—Li2—Li1^iii	73.4 (4)	Li1^xiv—Ce1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	73.4 (4)	Li1^i—Bi1—Li1^ii	113.2 (4)
Li1—Li2—Li1^x	106.6 (4)	Li1^i—Bi1—Li1^iii	113.2 (4)
Li1^i—Li2—Li1^x	73.4 (4)	Li1^ii—Bi1—Li1^iii	113.2 (4)
Li1^ix—Li2—Li1^x	106.6 (4)	Li1^i—Bi1—Li1	74.6 (4)
Li1^iii—Li2—Li1^x	180.0	Li1^ii—Bi1—Li1	74.6 (4)
Li1^viii—Li2—Bi1^i	126.54 (18)	Li1^iii—Bi1—Li1	74.6 (4)
Li1—Li2—Bi1^i	53.46 (18)	Li1^i—Bi1—Li2^v	56.8 (2)
Li1^i—Li2—Bi1^i	56.5 (4)	Li1^ii—Bi1—Li2^v	56.8 (2)
Li1^ix—Li2—Bi1^i	123.5 (4)	Li1^iii—Bi1—Li2^v	130.3 (4)
Li1^iii—Li2—Bi1^i	126.54 (18)	Li1—Bi1—Li2^v	55.670 (8)
Li1^x—Li2—Bi1^i	53.46 (18)	Li1^i—Bi1—Li2^iv	130.3 (4)
Li1^viii—Li2—Bi1^ix	53.46 (18)	Li1^ii—Bi1—Li2^iv	56.8 (2)
Li1—Li2—Bi1^ix	126.54 (18)	Li1^iii—Bi1—Li2^iv	56.8 (2)
Li1^i—Li2—Bi1^ix	123.5 (4)	Li1—Bi1—Li2^iv	55.670 (8)
Li1^ix—Li2—Bi1^ix	56.5 (4)	Li2^v—Bi1—Li2^iv	91.313 (12)
Li1^iii—Li2—Bi1^ix	53.46 (18)	Li1^i—Bi1—Li2	56.8 (2)
Li1^x—Li2—Bi1^ix	126.54 (18)	Li1^ii—Bi1—Li2	130.3 (4)
Bi1^i—Li2—Bi1^ix	180.0	Li1^iii—Bi1—Li2	56.8 (2)
Li1^viii—Li2—Bi1^viii	56.5 (4)	Li1—Bi1—Li2	55.670 (9)
Li1—Li2—Bi1^viii	123.5 (4)	Li2^v—Bi1—Li2	91.313 (12)
Li1^i—Li2—Bi1^viii	126.54 (18)	Li2^iv—Bi1—Li2	91.313 (12)
Li1^ix—Li2—Bi1^viii	53.46 (18)	Li1^i—Bi1—Ce1^iv	160.3 (4)
Li1^iii—Li2—Bi1^viii	126.54 (18)	Li1^ii—Bi1—Ce1^iv	76.0 (3)
Li1^x—Li2—Bi1^viii	53.46 (18)	Li1^iii—Bi1—Ce1^iv	76.0 (3)
Bi1^i—Li2—Bi1^viii	91.314 (11)	Li1—Bi1—Ce1^iv	125.034 (8)
Bi1^ix—Li2—Bi1^viii	88.686 (12)	Li2^v—Bi1—Ce1^iv	131.440 (4)
Li1^viii—Li2—Bi1	123.5 (4)	Li2^iv—Bi1—Ce1^iv	69.364 (14)
Li1—Li2—Bi1	56.5 (4)	Li2—Bi1—Ce1^iv	131.440 (4)
Li1^i—Li2—Bi1	53.46 (18)	Li1^i—Bi1—Ce1	76.0 (3)
Li1^ix—Li2—Bi1	126.54 (18)	Li1^ii—Bi1—Ce1	160.3 (4)
Li1^iii—Li2—Bi1	53.46 (18)	Li1^iii—Bi1—Ce1	76.0 (3)
Li1^x—Li2—Bi1	126.54 (18)	Li1—Bi1—Ce1	125.034 (9)
Bi1^i—Li2—Bi1	88.686 (11)	Li2^v—Bi1—Ce1	131.440 (4)
Bi1^ix—Li2—Bi1	91.314 (11)	Li2^iv—Bi1—Ce1	131.440 (4)
Bi1^viii—Li2—Bi1	180.0	Li2—Bi1—Ce1	69.364 (14)
Li1^viii—Li2—Bi1^iii	126.54 (18)	Ce1^iv—Bi1—Ce1	90.326 (11)
Li1—Li2—Bi1^iii	53.46 (18)	Li1^i—Bi1—Ce1^v	76.0 (3)
Li1^i—Li2—Bi1^iii	126.54 (18)	Li1^ii—Bi1—Ce1^v	76.0 (3)
Li1^ix—Li2—Bi1^iii	53.46 (18)	Li1^iii—Bi1—Ce1^v	160.3 (4)
Li1^iii—Li2—Bi1^iii	56.5 (4)	Li1—Bi1—Ce1^v	125.034 (8)
Li1^x—Li2—Bi1^iii	123.5 (4)	Li2^v—Bi1—Ce1^v	69.364 (14)
Bi1^i—Li2—Bi1^iii	91.313 (12)	Li2^iv—Bi1—Ce1^v	131.440 (4)
Bi1^ix—Li2—Bi1^iii	88.687 (12)	Li2—Bi1—Ce1^v	131.440 (4)
Bi1^viii—Li2—Bi1^iii	91.313 (11)	Ce1^iv—Bi1—Ce1^v	90.326 (12)
Bi1—Li2—Bi1^iii	88.686 (12)	Ce1—Bi1—Ce1^v	90.326 (12)
Li1^viii—Li2—Bi1^x	53.46 (18)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.

(PrLi3Bi2) Praseodymium trilithium dibismuthide

Crystal data

PrLi3Bi2	Dx = 6.863 Mg m^−3
Mr = 579.69	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1110 reflections
a = 4.6672 (7) Å	θ = 2.7–30.0°
c = 7.435 (2) Å	µ = 70.94 mm^−1
V = 140.26 (5) Å^3	T = 200 K
Z = 1	Irregular, silver
F(000) = 234	0.04 × 0.04 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer	198 independent reflections
Radiation source: fine-focus sealed tube	193 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ and ω scans	θmax = 30.7°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
Tmin = 0.155, Tmax = 0.184	k = −6→6
2042 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.015	w = 1/[σ^2(Fo^2) + (0.0069P)^2 + 0.7531P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.027	(Δ/σ)max < 0.001
S = 1.22	Δρmax = 1.62 e Å^−3
198 reflections	Δρmin = −2.50 e Å^−3
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0016 (5)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li1	0.3333	0.6667	0.644 (3)	0.030 (4)*
Li2	0.0000	0.0000	0.5000	0.030 (4)*
Pr1	0.0000	0.0000	0.0000	0.00744 (16)
Bi1	0.3333	0.6667	0.25219 (5)	0.00778 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pr1	0.0072 (2)	0.0072 (2)	0.0080 (3)	0.00358 (10)	0.000	0.000
Bi1	0.00705 (14)	0.00705 (14)	0.00923 (19)	0.00353 (7)	0.000	0.000

Geometric parameters (Å, º)

Li1—Bi1^i	2.802 (6)	Li2—Bi1^iii	3.2644 (5)
Li1—Bi1^ii	2.802 (6)	Li2—Bi1^x	3.2644 (5)
Li1—Bi1^iii	2.802 (6)	Pr1—Bi1^xi	3.2828 (5)
Li1—Li2^iv	2.901 (9)	Pr1—Bi1	3.2828 (5)
Li1—Li2	2.901 (9)	Pr1—Bi1^xii	3.2828 (5)
Li1—Li2^v	2.901 (9)	Pr1—Bi1^ix	3.2828 (5)
Li1—Bi1	2.92 (2)	Pr1—Bi1^xiii	3.2828 (5)
Li1—Li1^i	3.45 (3)	Pr1—Bi1^x	3.2828 (5)
Li1—Li1^iii	3.45 (3)	Pr1—Li2^xiv	3.7177 (10)
Li1—Li1^ii	3.45 (3)	Pr1—Li1^xv	3.775 (16)
Li1—Pr1^vi	3.775 (16)	Pr1—Li1^i	3.775 (16)
Li1—Pr1^vii	3.775 (16)	Pr1—Li1^xiv	3.775 (16)
Li2—Li1^viii	2.901 (9)	Pr1—Li1^viii	3.775 (16)
Li2—Li1^i	2.901 (9)	Bi1—Li1^i	2.802 (6)
Li2—Li1^ix	2.901 (9)	Bi1—Li1^ii	2.802 (6)
Li2—Li1^iii	2.901 (9)	Bi1—Li1^iii	2.802 (6)
Li2—Li1^x	2.901 (9)	Bi1—Li2^v	3.2643 (5)
Li2—Bi1^i	3.2643 (5)	Bi1—Li2^iv	3.2643 (5)
Li2—Bi1^ix	3.2643 (5)	Bi1—Pr1^iv	3.2828 (5)
Li2—Bi1^viii	3.2643 (5)	Bi1—Pr1^v	3.2828 (5)
Li2—Bi1	3.2643 (5)
Bi1^i—Li1—Bi1^ii	112.8 (4)	Li1^i—Li2—Bi1^x	53.7 (2)
Bi1^i—Li1—Bi1^iii	112.8 (4)	Li1^ix—Li2—Bi1^x	126.3 (2)
Bi1^ii—Li1—Bi1^iii	112.8 (4)	Li1—Li2—Bi1^x	126.3 (2)
Bi1^i—Li1—Li2^iv	174.2 (9)	Li1^iii—Li2—Bi1^x	123.9 (4)
Bi1^ii—Li1—Li2^iv	69.81 (4)	Li1^x—Li2—Bi1^x	56.1 (4)
Bi1^iii—Li1—Li2^iv	69.81 (4)	Bi1^i—Li2—Bi1^x	88.734 (13)
Bi1^i—Li1—Li2	69.81 (4)	Bi1^ix—Li2—Bi1^x	91.266 (14)
Bi1^ii—Li1—Li2	174.2 (9)	Bi1^viii—Li2—Bi1^x	88.734 (13)
Bi1^iii—Li1—Li2	69.81 (4)	Bi1—Li2—Bi1^x	91.266 (13)
Li2^iv—Li1—Li2	107.1 (5)	Bi1^iii—Li2—Bi1^x	180.0
Bi1^i—Li1—Li2^v	69.81 (4)	Bi1^xi—Pr1—Bi1	180.0
Bi1^ii—Li1—Li2^v	69.81 (4)	Bi1^xi—Pr1—Bi1^xii	90.609 (14)
Bi1^iii—Li1—Li2^v	174.2 (9)	Bi1—Pr1—Bi1^xii	89.391 (13)
Li2^iv—Li1—Li2^v	107.1 (5)	Bi1^xi—Pr1—Bi1^ix	89.391 (14)
Li2—Li1—Li2^v	107.1 (5)	Bi1—Pr1—Bi1^ix	90.609 (13)
Bi1^i—Li1—Bi1	105.9 (5)	Bi1^xii—Pr1—Bi1^ix	180.0
Bi1^ii—Li1—Bi1	105.9 (5)	Bi1^xi—Pr1—Bi1^xiii	90.608 (13)
Bi1^iii—Li1—Bi1	105.9 (5)	Bi1—Pr1—Bi1^xiii	89.391 (14)
Li2^iv—Li1—Bi1	68.3 (4)	Bi1^xii—Pr1—Bi1^xiii	90.608 (13)
Li2—Li1—Bi1	68.3 (4)	Bi1^ix—Pr1—Bi1^xiii	89.392 (13)
Li2^v—Li1—Bi1	68.3 (4)	Bi1^xi—Pr1—Bi1^x	89.392 (13)
Bi1^i—Li1—Li1^i	54.48 (15)	Bi1—Pr1—Bi1^x	90.609 (14)
Bi1^ii—Li1—Li1^i	123.2 (3)	Bi1^xii—Pr1—Bi1^x	89.392 (13)
Bi1^iii—Li1—Li1^i	123.2 (3)	Bi1^ix—Pr1—Bi1^x	90.608 (13)
Li2^iv—Li1—Li1^i	119.7 (10)	Bi1^xiii—Pr1—Bi1^x	180.0
Li2—Li1—Li1^i	53.6 (2)	Bi1^xi—Pr1—Li2	124.833 (10)
Li2^v—Li1—Li1^i	53.6 (2)	Bi1—Pr1—Li2	55.167 (10)
Bi1—Li1—Li1^i	51.4 (6)	Bi1^xii—Pr1—Li2	124.833 (9)
Bi1^i—Li1—Li1^iii	123.2 (3)	Bi1^ix—Pr1—Li2	55.167 (9)
Bi1^ii—Li1—Li1^iii	123.2 (3)	Bi1^xiii—Pr1—Li2	124.833 (9)
Bi1^iii—Li1—Li1^iii	54.48 (15)	Bi1^x—Pr1—Li2	55.167 (10)
Li2^iv—Li1—Li1^iii	53.6 (2)	Bi1^xi—Pr1—Li2^xiv	55.167 (10)
Li2—Li1—Li1^iii	53.6 (2)	Bi1—Pr1—Li2^xiv	124.833 (10)
Li2^v—Li1—Li1^iii	119.7 (10)	Bi1^xii—Pr1—Li2^xiv	55.167 (9)
Bi1—Li1—Li1^iii	51.4 (6)	Bi1^ix—Pr1—Li2^xiv	124.833 (9)
Li1^i—Li1—Li1^iii	85.3 (9)	Bi1^xiii—Pr1—Li2^xiv	55.167 (10)
Bi1^i—Li1—Li1^ii	123.2 (3)	Bi1^x—Pr1—Li2^xiv	124.833 (9)
Bi1^ii—Li1—Li1^ii	54.48 (15)	Li2—Pr1—Li2^xiv	180.0
Bi1^iii—Li1—Li1^ii	123.2 (3)	Bi1^xi—Pr1—Li1^xv	46.13 (4)
Li2^iv—Li1—Li1^ii	53.6 (2)	Bi1—Pr1—Li1^xv	133.87 (4)
Li2—Li1—Li1^ii	119.7 (10)	Bi1^xii—Pr1—Li1^xv	100.7 (3)
Li2^v—Li1—Li1^ii	53.6 (2)	Bi1^ix—Pr1—Li1^xv	79.3 (3)
Bi1—Li1—Li1^ii	51.4 (6)	Bi1^xiii—Pr1—Li1^xv	46.13 (4)
Li1^i—Li1—Li1^ii	85.3 (9)	Bi1^x—Pr1—Li1^xv	133.87 (4)
Li1^iii—Li1—Li1^ii	85.3 (9)	Li2—Pr1—Li1^xv	134.5 (3)
Bi1^i—Li1—Pr1^vi	57.6 (3)	Li2^xiv—Pr1—Li1^xv	45.5 (3)
Bi1^ii—Li1—Pr1^vi	57.6 (3)	Bi1^xi—Pr1—Li1^i	133.87 (4)
Bi1^iii—Li1—Pr1^vi	119.6 (7)	Bi1—Pr1—Li1^i	46.13 (4)
Li2^iv—Li1—Pr1^vi	126.2 (3)	Bi1^xii—Pr1—Li1^i	79.3 (3)
Li2—Li1—Pr1^vi	126.2 (3)	Bi1^ix—Pr1—Li1^i	100.7 (3)
Li2^v—Li1—Pr1^vi	66.18 (18)	Bi1^xiii—Pr1—Li1^i	133.87 (4)
Bi1—Li1—Pr1^vi	134.5 (3)	Bi1^x—Pr1—Li1^i	46.13 (4)
Li1^i—Li1—Pr1^vi	99.1 (3)	Li2—Pr1—Li1^i	45.5 (3)
Li1^iii—Li1—Pr1^vi	174.1 (9)	Li2^xiv—Pr1—Li1^i	134.5 (3)
Li1^ii—Li1—Pr1^vi	99.1 (3)	Li1^xv—Pr1—Li1^i	180.000 (1)
Bi1^i—Li1—Pr1^vii	119.6 (7)	Bi1^xi—Pr1—Li1^xiv	100.7 (3)
Bi1^ii—Li1—Pr1^vii	57.6 (3)	Bi1—Pr1—Li1^xiv	79.3 (3)
Bi1^iii—Li1—Pr1^vii	57.6 (3)	Bi1^xii—Pr1—Li1^xiv	46.13 (4)
Li2^iv—Li1—Pr1^vii	66.18 (18)	Bi1^ix—Pr1—Li1^xiv	133.87 (4)
Li2—Li1—Pr1^vii	126.2 (3)	Bi1^xiii—Pr1—Li1^xiv	46.13 (4)
Li2^v—Li1—Pr1^vii	126.2 (3)	Bi1^x—Pr1—Li1^xiv	133.87 (4)
Bi1—Li1—Pr1^vii	134.5 (3)	Li2—Pr1—Li1^xiv	134.5 (3)
Li1^i—Li1—Pr1^vii	174.1 (9)	Li2^xiv—Pr1—Li1^xiv	45.5 (3)
Li1^iii—Li1—Pr1^vii	99.1 (3)	Li1^xv—Pr1—Li1^xiv	76.4 (4)
Li1^ii—Li1—Pr1^vii	99.1 (3)	Li1^i—Pr1—Li1^xiv	103.6 (4)
Pr1^vi—Li1—Pr1^vii	76.4 (4)	Bi1^xi—Pr1—Li1^viii	79.3 (3)
Li1^viii—Li2—Li1^i	107.1 (5)	Bi1—Pr1—Li1^viii	100.7 (3)
Li1^viii—Li2—Li1^ix	72.9 (5)	Bi1^xii—Pr1—Li1^viii	133.87 (4)
Li1^i—Li2—Li1^ix	180.000 (1)	Bi1^ix—Pr1—Li1^viii	46.13 (4)
Li1^viii—Li2—Li1	180.000 (2)	Bi1^xiii—Pr1—Li1^viii	133.87 (4)
Li1^i—Li2—Li1	72.9 (5)	Bi1^x—Pr1—Li1^viii	46.13 (4)
Li1^ix—Li2—Li1	107.1 (5)	Li2—Pr1—Li1^viii	45.5 (3)
Li1^viii—Li2—Li1^iii	107.1 (5)	Li2^xiv—Pr1—Li1^viii	134.5 (3)
Li1^i—Li2—Li1^iii	107.1 (5)	Li1^xv—Pr1—Li1^viii	103.6 (4)
Li1^ix—Li2—Li1^iii	72.9 (5)	Li1^i—Pr1—Li1^viii	76.4 (4)
Li1—Li2—Li1^iii	72.9 (5)	Li1^xiv—Pr1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	72.9 (5)	Li1^i—Bi1—Li1^ii	112.8 (4)
Li1^i—Li2—Li1^x	72.9 (5)	Li1^i—Bi1—Li1^iii	112.8 (4)
Li1^ix—Li2—Li1^x	107.1 (5)	Li1^ii—Bi1—Li1^iii	112.8 (4)
Li1—Li2—Li1^x	107.1 (5)	Li1^i—Bi1—Li1	74.1 (5)
Li1^iii—Li2—Li1^x	180.0	Li1^ii—Bi1—Li1	74.1 (5)
Li1^viii—Li2—Bi1^i	126.3 (2)	Li1^iii—Bi1—Li1	74.1 (5)
Li1^i—Li2—Bi1^i	56.1 (4)	Li1^i—Bi1—Li2^v	56.5 (2)
Li1^ix—Li2—Bi1^i	123.9 (4)	Li1^ii—Bi1—Li2^v	56.5 (2)
Li1—Li2—Bi1^i	53.7 (2)	Li1^iii—Bi1—Li2^v	129.7 (5)
Li1^iii—Li2—Bi1^i	126.3 (2)	Li1—Bi1—Li2^v	55.636 (10)
Li1^x—Li2—Bi1^i	53.7 (2)	Li1^i—Bi1—Li2^iv	129.7 (5)
Li1^viii—Li2—Bi1^ix	53.7 (2)	Li1^ii—Bi1—Li2^iv	56.5 (2)
Li1^i—Li2—Bi1^ix	123.9 (4)	Li1^iii—Bi1—Li2^iv	56.5 (2)
Li1^ix—Li2—Bi1^ix	56.1 (4)	Li1—Bi1—Li2^iv	55.636 (10)
Li1—Li2—Bi1^ix	126.3 (2)	Li2^v—Bi1—Li2^iv	91.266 (14)
Li1^iii—Li2—Bi1^ix	53.7 (2)	Li1^i—Bi1—Li2	56.5 (2)
Li1^x—Li2—Bi1^ix	126.3 (2)	Li1^ii—Bi1—Li2	129.7 (5)
Bi1^i—Li2—Bi1^ix	180.0	Li1^iii—Bi1—Li2	56.5 (2)
Li1^viii—Li2—Bi1^viii	56.1 (4)	Li1—Bi1—Li2	55.636 (9)
Li1^i—Li2—Bi1^viii	126.3 (2)	Li2^v—Bi1—Li2	91.266 (13)
Li1^ix—Li2—Bi1^viii	53.7 (2)	Li2^iv—Bi1—Li2	91.266 (13)
Li1—Li2—Bi1^viii	123.9 (4)	Li1^i—Bi1—Pr1^iv	161.1 (5)
Li1^iii—Li2—Bi1^viii	126.3 (2)	Li1^ii—Bi1—Pr1^iv	76.2 (3)
Li1^x—Li2—Bi1^viii	53.7 (2)	Li1^iii—Bi1—Pr1^iv	76.2 (3)
Bi1^i—Li2—Bi1^viii	91.267 (13)	Li1—Bi1—Pr1^iv	124.833 (10)
Bi1^ix—Li2—Bi1^viii	88.733 (13)	Li2^v—Bi1—Pr1^iv	131.390 (5)
Li1^viii—Li2—Bi1	123.9 (4)	Li2^iv—Bi1—Pr1^iv	69.197 (17)
Li1^i—Li2—Bi1	53.7 (2)	Li2—Bi1—Pr1^iv	131.390 (5)
Li1^ix—Li2—Bi1	126.3 (2)	Li1^i—Bi1—Pr1	76.2 (3)
Li1—Li2—Bi1	56.1 (4)	Li1^ii—Bi1—Pr1	161.1 (5)
Li1^iii—Li2—Bi1	53.7 (2)	Li1^iii—Bi1—Pr1	76.2 (3)
Li1^x—Li2—Bi1	126.3 (2)	Li1—Bi1—Pr1	124.833 (10)
Bi1^i—Li2—Bi1	88.734 (13)	Li2^v—Bi1—Pr1	131.390 (5)
Bi1^ix—Li2—Bi1	91.266 (13)	Li2^iv—Bi1—Pr1	131.390 (5)
Bi1^viii—Li2—Bi1	180.000 (10)	Li2—Bi1—Pr1	69.197 (17)
Li1^viii—Li2—Bi1^iii	126.3 (2)	Pr1^iv—Bi1—Pr1	90.609 (14)
Li1^i—Li2—Bi1^iii	126.3 (2)	Li1^i—Bi1—Pr1^v	76.2 (3)
Li1^ix—Li2—Bi1^iii	53.7 (2)	Li1^ii—Bi1—Pr1^v	76.2 (3)
Li1—Li2—Bi1^iii	53.7 (2)	Li1^iii—Bi1—Pr1^v	161.1 (5)
Li1^iii—Li2—Bi1^iii	56.1 (4)	Li1—Bi1—Pr1^v	124.833 (9)
Li1^x—Li2—Bi1^iii	123.9 (4)	Li2^v—Bi1—Pr1^v	69.197 (17)
Bi1^i—Li2—Bi1^iii	91.266 (13)	Li2^iv—Bi1—Pr1^v	131.390 (5)
Bi1^ix—Li2—Bi1^iii	88.734 (13)	Li2—Bi1—Pr1^v	131.390 (5)
Bi1^viii—Li2—Bi1^iii	91.266 (13)	Pr1^iv—Bi1—Pr1^v	90.609 (14)
Bi1—Li2—Bi1^iii	88.734 (13)	Pr1—Bi1—Pr1^v	90.609 (14)
Li1^viii—Li2—Bi1^x	53.7 (2)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.

(NdLi3Bi2) Neodymium trilithium dibismuthide

Crystal data

NdLi3Bi2	Dx = 6.937 Mg m^−3
Mr = 583.02	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 643 reflections
a = 4.6596 (8) Å	θ = 2.7–25.2°
c = 7.422 (2) Å	µ = 71.88 mm^−1
V = 139.55 (6) Å^3	T = 200 K
Z = 1	Irregular, silver
F(000) = 235	0.04 × 0.03 × 0.02 mm

Data collection

Bruker APEXII CCD diffractometer	191 independent reflections
Radiation source: fine-focus sealed tube	179 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.065
φ and ω scans	θmax = 30.3°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
Tmin = 0.166, Tmax = 0.392	k = −6→6
2078 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.022	w = 1/[σ^2(Fo^2) + (0.0162P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.042	(Δ/σ)max < 0.001
S = 1.13	Δρmax = 1.80 e Å^−3
191 reflections	Δρmin = −1.74 e Å^−3
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0125 (12)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li1	0.3333	0.6667	0.641 (5)	0.036 (7)*
Li2	0.0000	0.0000	0.5000	0.036 (7)*
Nd1	0.0000	0.0000	0.0000	0.0097 (3)
Bi1	0.3333	0.6667	0.25062 (7)	0.0104 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Nd1	0.0100 (4)	0.0100 (4)	0.0092 (5)	0.00500 (18)	0.000	0.000
Bi1	0.0104 (3)	0.0104 (3)	0.0105 (3)	0.00518 (13)	0.000	0.000

Geometric parameters (Å, º)

Li1—Bi1^i	2.809 (11)	Li2—Bi1^iii	3.2654 (6)
Li1—Bi1^ii	2.809 (11)	Li2—Bi1^x	3.2654 (6)
Li1—Bi1^iii	2.809 (11)	Nd1—Bi1^xi	3.2706 (6)
Li1—Li2^iv	2.885 (14)	Nd1—Bi1^xii	3.2706 (6)
Li1—Li2	2.885 (14)	Nd1—Bi1^ix	3.2706 (6)
Li1—Li2^v	2.885 (14)	Nd1—Bi1	3.2706 (6)
Li1—Bi1	2.89 (4)	Nd1—Bi1^xiii	3.2706 (6)
Li1—Li1^i	3.40 (5)	Nd1—Bi1^x	3.2706 (6)
Li1—Li1^iii	3.40 (5)	Nd1—Li2^xiv	3.7109 (12)
Li1—Li1^ii	3.40 (5)	Nd1—Li1^xv	3.79 (3)
Li1—Nd1^vi	3.79 (3)	Nd1—Li1^i	3.79 (3)
Li1—Nd1^vii	3.79 (3)	Nd1—Li1^xiv	3.79 (3)
Li2—Li1^viii	2.885 (14)	Nd1—Li1^viii	3.79 (3)
Li2—Li1^i	2.885 (14)	Bi1—Li1^i	2.809 (11)
Li2—Li1^ix	2.885 (14)	Bi1—Li1^ii	2.809 (11)
Li2—Li1^iii	2.885 (14)	Bi1—Li1^iii	2.809 (11)
Li2—Li1^x	2.885 (14)	Bi1—Li2^v	3.2654 (6)
Li2—Bi1^i	3.2654 (6)	Bi1—Li2^iv	3.2654 (6)
Li2—Bi1^ix	3.2654 (6)	Bi1—Nd1^iv	3.2706 (6)
Li2—Bi1^viii	3.2654 (6)	Bi1—Nd1^v	3.2706 (6)
Li2—Bi1	3.2654 (6)
Bi1^i—Li1—Bi1^ii	112.1 (7)	Li1^i—Li2—Bi1^x	53.9 (3)
Bi1^i—Li1—Bi1^iii	112.1 (7)	Li1^ix—Li2—Bi1^x	126.1 (3)
Bi1^ii—Li1—Bi1^iii	112.1 (7)	Li1—Li2—Bi1^x	126.1 (3)
Bi1^i—Li1—Li2^iv	175.5 (14)	Li1^iii—Li2—Bi1^x	124.3 (7)
Bi1^ii—Li1—Li2^iv	69.97 (5)	Li1^x—Li2—Bi1^x	55.7 (7)
Bi1^iii—Li1—Li2^iv	69.97 (5)	Bi1^i—Li2—Bi1^x	88.963 (18)
Bi1^i—Li1—Li2	69.97 (5)	Bi1^ix—Li2—Bi1^x	91.037 (18)
Bi1^ii—Li1—Li2	175.5 (14)	Bi1^viii—Li2—Bi1^x	88.963 (18)
Bi1^iii—Li1—Li2	69.97 (5)	Bi1—Li2—Bi1^x	91.037 (18)
Li2^iv—Li1—Li2	107.7 (7)	Bi1^iii—Li2—Bi1^x	180.0
Bi1^i—Li1—Li2^v	69.97 (5)	Bi1^xi—Nd1—Bi1^xii	90.852 (18)
Bi1^ii—Li1—Li2^v	69.97 (5)	Bi1^xi—Nd1—Bi1^ix	89.148 (18)
Bi1^iii—Li1—Li2^v	175.5 (14)	Bi1^xii—Nd1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	107.7 (7)	Bi1^xi—Nd1—Bi1	180.0
Li2—Li1—Li2^v	107.7 (7)	Bi1^xii—Nd1—Bi1	89.148 (18)
Bi1^i—Li1—Bi1	106.7 (7)	Bi1^ix—Nd1—Bi1	90.852 (18)
Bi1^ii—Li1—Bi1	106.7 (7)	Bi1^xi—Nd1—Bi1^xiii	90.852 (18)
Bi1^iii—Li1—Bi1	106.7 (7)	Bi1^xii—Nd1—Bi1^xiii	90.852 (18)
Li2^iv—Li1—Bi1	68.8 (7)	Bi1^ix—Nd1—Bi1^xiii	89.148 (18)
Li2—Li1—Bi1	68.8 (7)	Bi1—Nd1—Bi1^xiii	89.148 (18)
Li2^v—Li1—Bi1	68.8 (7)	Bi1^xi—Nd1—Bi1^x	89.148 (18)
Bi1^i—Li1—Li1^i	54.5 (3)	Bi1^xii—Nd1—Bi1^x	89.148 (18)
Bi1^ii—Li1—Li1^i	123.7 (5)	Bi1^ix—Nd1—Bi1^x	90.852 (18)
Bi1^iii—Li1—Li1^i	123.7 (5)	Bi1—Nd1—Bi1^x	90.852 (18)
Li2^iv—Li1—Li1^i	121.0 (17)	Bi1^xiii—Nd1—Bi1^x	180.0
Li2—Li1—Li1^i	53.8 (4)	Bi1^xi—Nd1—Li2	124.660 (12)
Li2^v—Li1—Li1^i	53.8 (4)	Bi1^xii—Nd1—Li2	124.660 (13)
Bi1—Li1—Li1^i	52.2 (10)	Bi1^ix—Nd1—Li2	55.340 (13)
Bi1^i—Li1—Li1^iii	123.7 (5)	Bi1—Nd1—Li2	55.340 (13)
Bi1^ii—Li1—Li1^iii	123.7 (5)	Bi1^xiii—Nd1—Li2	124.660 (12)
Bi1^iii—Li1—Li1^iii	54.5 (3)	Bi1^x—Nd1—Li2	55.340 (12)
Li2^iv—Li1—Li1^iii	53.8 (4)	Bi1^xi—Nd1—Li2^xiv	55.340 (12)
Li2—Li1—Li1^iii	53.8 (4)	Bi1^xii—Nd1—Li2^xiv	55.340 (13)
Li2^v—Li1—Li1^iii	121.0 (17)	Bi1^ix—Nd1—Li2^xiv	124.660 (13)
Bi1—Li1—Li1^iii	52.2 (10)	Bi1—Nd1—Li2^xiv	124.660 (13)
Li1^i—Li1—Li1^iii	86.4 (15)	Bi1^xiii—Nd1—Li2^xiv	55.340 (12)
Bi1^i—Li1—Li1^ii	123.7 (5)	Bi1^x—Nd1—Li2^xiv	124.660 (12)
Bi1^ii—Li1—Li1^ii	54.5 (3)	Li2—Nd1—Li2^xiv	180.0
Bi1^iii—Li1—Li1^ii	123.7 (5)	Bi1^xi—Nd1—Li1^xv	46.17 (7)
Li2^iv—Li1—Li1^ii	53.8 (4)	Bi1^xii—Nd1—Li1^xv	100.6 (4)
Li2—Li1—Li1^ii	121.0 (17)	Bi1^ix—Nd1—Li1^xv	79.4 (4)
Li2^v—Li1—Li1^ii	53.8 (4)	Bi1—Nd1—Li1^xv	133.83 (6)
Bi1—Li1—Li1^ii	52.2 (10)	Bi1^xiii—Nd1—Li1^xv	46.17 (7)
Li1^i—Li1—Li1^ii	86.4 (15)	Bi1^x—Nd1—Li1^xv	133.83 (7)
Li1^iii—Li1—Li1^ii	86.4 (15)	Li2—Nd1—Li1^xv	134.8 (4)
Bi1^i—Li1—Nd1^vi	57.1 (4)	Li2^xiv—Nd1—Li1^xv	45.2 (4)
Bi1^ii—Li1—Nd1^vi	57.1 (4)	Bi1^xi—Nd1—Li1^i	133.83 (7)
Bi1^iii—Li1—Nd1^vi	118.5 (11)	Bi1^xii—Nd1—Li1^i	79.4 (4)
Li2^iv—Li1—Nd1^vi	125.8 (5)	Bi1^ix—Nd1—Li1^i	100.6 (4)
Li2—Li1—Nd1^vi	125.8 (5)	Bi1—Nd1—Li1^i	46.17 (6)
Li2^v—Li1—Nd1^vi	66.0 (3)	Bi1^xiii—Nd1—Li1^i	133.83 (7)
Bi1—Li1—Nd1^vi	134.8 (4)	Bi1^x—Nd1—Li1^i	46.17 (7)
Li1^i—Li1—Nd1^vi	98.7 (5)	Li2—Nd1—Li1^i	45.2 (4)
Li1^iii—Li1—Nd1^vi	173.0 (14)	Li2^xiv—Nd1—Li1^i	134.8 (4)
Li1^ii—Li1—Nd1^vi	98.7 (5)	Li1^xv—Nd1—Li1^i	180.000 (1)
Bi1^i—Li1—Nd1^vii	118.5 (11)	Bi1^xi—Nd1—Li1^xiv	100.6 (4)
Bi1^ii—Li1—Nd1^vii	57.1 (4)	Bi1^xii—Nd1—Li1^xiv	46.17 (7)
Bi1^iii—Li1—Nd1^vii	57.1 (4)	Bi1^ix—Nd1—Li1^xiv	133.83 (7)
Li2^iv—Li1—Nd1^vii	66.0 (3)	Bi1—Nd1—Li1^xiv	79.4 (4)
Li2—Li1—Nd1^vii	125.8 (5)	Bi1^xiii—Nd1—Li1^xiv	46.17 (7)
Li2^v—Li1—Nd1^vii	125.8 (5)	Bi1^x—Nd1—Li1^xiv	133.83 (7)
Bi1—Li1—Nd1^vii	134.8 (4)	Li2—Nd1—Li1^xiv	134.8 (4)
Li1^i—Li1—Nd1^vii	173.0 (14)	Li2^xiv—Nd1—Li1^xiv	45.2 (4)
Li1^iii—Li1—Nd1^vii	98.7 (5)	Li1^xv—Nd1—Li1^xiv	75.9 (6)
Li1^ii—Li1—Nd1^vii	98.7 (5)	Li1^i—Nd1—Li1^xiv	104.1 (6)
Nd1^vi—Li1—Nd1^vii	75.9 (6)	Bi1^xi—Nd1—Li1^viii	79.4 (4)
Li1^viii—Li2—Li1^i	107.7 (7)	Bi1^xii—Nd1—Li1^viii	133.83 (7)
Li1^viii—Li2—Li1^ix	72.3 (7)	Bi1^ix—Nd1—Li1^viii	46.17 (7)
Li1^i—Li2—Li1^ix	180.000 (1)	Bi1—Nd1—Li1^viii	100.6 (4)
Li1^viii—Li2—Li1	180.000 (1)	Bi1^xiii—Nd1—Li1^viii	133.83 (7)
Li1^i—Li2—Li1	72.3 (7)	Bi1^x—Nd1—Li1^viii	46.17 (7)
Li1^ix—Li2—Li1	107.7 (7)	Li2—Nd1—Li1^viii	45.2 (4)
Li1^viii—Li2—Li1^iii	107.7 (7)	Li2^xiv—Nd1—Li1^viii	134.8 (4)
Li1^i—Li2—Li1^iii	107.7 (7)	Li1^xv—Nd1—Li1^viii	104.1 (6)
Li1^ix—Li2—Li1^iii	72.3 (7)	Li1^i—Nd1—Li1^viii	75.9 (6)
Li1—Li2—Li1^iii	72.3 (7)	Li1^xiv—Nd1—Li1^viii	180.0 (8)
Li1^viii—Li2—Li1^x	72.3 (7)	Li1^i—Bi1—Li1^ii	112.1 (7)
Li1^i—Li2—Li1^x	72.3 (7)	Li1^i—Bi1—Li1^iii	112.1 (7)
Li1^ix—Li2—Li1^x	107.7 (7)	Li1^ii—Bi1—Li1^iii	112.1 (7)
Li1—Li2—Li1^x	107.7 (7)	Li1^i—Bi1—Li1	73.3 (7)
Li1^iii—Li2—Li1^x	180.0 (14)	Li1^ii—Bi1—Li1	73.3 (7)
Li1^viii—Li2—Bi1^i	126.1 (3)	Li1^iii—Bi1—Li1	73.3 (7)
Li1^i—Li2—Bi1^i	55.7 (7)	Li1^i—Bi1—Li2^v	56.1 (4)
Li1^ix—Li2—Bi1^i	124.3 (7)	Li1^ii—Bi1—Li2^v	56.1 (4)
Li1—Li2—Bi1^i	53.9 (3)	Li1^iii—Bi1—Li2^v	128.8 (7)
Li1^iii—Li2—Bi1^i	126.1 (3)	Li1—Bi1—Li2^v	55.472 (13)
Li1^x—Li2—Bi1^i	53.9 (3)	Li1^i—Bi1—Li2^iv	128.8 (7)
Li1^viii—Li2—Bi1^ix	53.9 (3)	Li1^ii—Bi1—Li2^iv	56.1 (4)
Li1^i—Li2—Bi1^ix	124.3 (7)	Li1^iii—Bi1—Li2^iv	56.1 (4)
Li1^ix—Li2—Bi1^ix	55.7 (7)	Li1—Bi1—Li2^iv	55.472 (13)
Li1—Li2—Bi1^ix	126.1 (3)	Li2^v—Bi1—Li2^iv	91.037 (18)
Li1^iii—Li2—Bi1^ix	53.9 (3)	Li1^i—Bi1—Li2	56.1 (4)
Li1^x—Li2—Bi1^ix	126.1 (3)	Li1^ii—Bi1—Li2	128.8 (7)
Bi1^i—Li2—Bi1^ix	180.0	Li1^iii—Bi1—Li2	56.1 (4)
Li1^viii—Li2—Bi1^viii	55.7 (7)	Li1—Bi1—Li2	55.472 (13)
Li1^i—Li2—Bi1^viii	126.1 (3)	Li2^v—Bi1—Li2	91.037 (18)
Li1^ix—Li2—Bi1^viii	53.9 (3)	Li2^iv—Bi1—Li2	91.037 (18)
Li1—Li2—Bi1^viii	124.3 (7)	Li1^i—Bi1—Nd1	76.7 (5)
Li1^iii—Li2—Bi1^viii	126.1 (3)	Li1^ii—Bi1—Nd1	162.1 (7)
Li1^x—Li2—Bi1^viii	53.9 (3)	Li1^iii—Bi1—Nd1	76.7 (5)
Bi1^i—Li2—Bi1^viii	91.038 (18)	Li1—Bi1—Nd1	124.660 (13)
Bi1^ix—Li2—Bi1^viii	88.962 (18)	Li2^v—Bi1—Nd1	131.389 (6)
Li1^viii—Li2—Bi1	124.3 (7)	Li2^iv—Bi1—Nd1	131.389 (6)
Li1^i—Li2—Bi1	53.9 (3)	Li2—Bi1—Nd1	69.187 (19)
Li1^ix—Li2—Bi1	126.1 (3)	Li1^i—Bi1—Nd1^iv	162.1 (7)
Li1—Li2—Bi1	55.7 (7)	Li1^ii—Bi1—Nd1^iv	76.7 (5)
Li1^iii—Li2—Bi1	53.9 (3)	Li1^iii—Bi1—Nd1^iv	76.7 (5)
Li1^x—Li2—Bi1	126.1 (3)	Li1—Bi1—Nd1^iv	124.660 (13)
Bi1^i—Li2—Bi1	88.963 (18)	Li2^v—Bi1—Nd1^iv	131.389 (6)
Bi1^ix—Li2—Bi1	91.037 (18)	Li2^iv—Bi1—Nd1^iv	69.19 (2)
Bi1^viii—Li2—Bi1	180.0	Li2—Bi1—Nd1^iv	131.389 (6)
Li1^viii—Li2—Bi1^iii	126.1 (3)	Nd1—Bi1—Nd1^iv	90.852 (18)
Li1^i—Li2—Bi1^iii	126.1 (3)	Li1^i—Bi1—Nd1^v	76.7 (5)
Li1^ix—Li2—Bi1^iii	53.9 (3)	Li1^ii—Bi1—Nd1^v	76.7 (5)
Li1—Li2—Bi1^iii	53.9 (3)	Li1^iii—Bi1—Nd1^v	162.1 (7)
Li1^iii—Li2—Bi1^iii	55.7 (7)	Li1—Bi1—Nd1^v	124.660 (13)
Li1^x—Li2—Bi1^iii	124.3 (7)	Li2^v—Bi1—Nd1^v	69.187 (19)
Bi1^i—Li2—Bi1^iii	91.037 (18)	Li2^iv—Bi1—Nd1^v	131.389 (6)
Bi1^ix—Li2—Bi1^iii	88.963 (18)	Li2—Bi1—Nd1^v	131.389 (6)
Bi1^viii—Li2—Bi1^iii	91.037 (18)	Nd1—Bi1—Nd1^v	90.852 (18)
Bi1—Li2—Bi1^iii	88.963 (18)	Nd1^iv—Bi1—Nd1^v	90.852 (18)
Li1^viii—Li2—Bi1^x	53.9 (3)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.

(SmLi3Bi2) Samarium trilithium dibismuthide

Crystal data

SmLi3Bi2	Dx = 7.127 Mg m^−3
Mr = 589.13	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1075 reflections
a = 4.6398 (5) Å	θ = 2.8–30.8°
c = 7.3624 (16) Å	µ = 74.32 mm^−1
V = 137.26 (4) Å^3	T = 200 K
Z = 1	Irregular, silver
F(000) = 237	0.07 × 0.06 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer	192 independent reflections
Radiation source: fine-focus sealed tube	187 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
φ and ω scans	θmax = 30.4°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
Tmin = 0.083, Tmax = 0.160	k = −6→6
2112 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.015	w = 1/[σ^2(Fo^2) + (0.0139P)^2 + 0.7111P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.034	(Δ/σ)max < 0.001
S = 1.17	Δρmax = 1.11 e Å^−3
192 reflections	Δρmin = −1.88 e Å^−3
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0159 (12)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li1	0.3333	0.6667	0.648 (3)	0.028 (4)*
Li2	0.0000	0.0000	0.5000	0.028 (4)*
Sm1	0.0000	0.0000	0.0000	0.00680 (18)
Bi1	0.3333	0.6667	0.24792 (5)	0.00736 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sm1	0.0071 (2)	0.0071 (2)	0.0062 (3)	0.00355 (12)	0.000	0.000
Bi1	0.00720 (18)	0.00720 (18)	0.0077 (2)	0.00360 (9)	0.000	0.000

Geometric parameters (Å, º)

Li1—Bi1^i	2.787 (7)	Li2—Bi1^iii	3.2589 (4)
Li1—Bi1^ii	2.787 (7)	Li2—Bi1^x	3.2589 (4)
Li1—Bi1^iii	2.787 (7)	Sm1—Bi1^xi	3.2415 (4)
Li1—Li2^iv	2.891 (10)	Sm1—Bi1^xii	3.2415 (4)
Li1—Li2	2.891 (10)	Sm1—Bi1^ix	3.2415 (4)
Li1—Li2^v	2.891 (10)	Sm1—Bi1	3.2415 (4)
Li1—Bi1	2.94 (3)	Sm1—Bi1^xiii	3.2415 (4)
Li1—Li1^i	3.45 (3)	Sm1—Bi1^x	3.2415 (4)
Li1—Li1^iii	3.45 (3)	Sm1—Li2^xiv	3.6812 (8)
Li1—Li1^ii	3.45 (3)	Sm1—Li1^xv	3.728 (18)
Li1—Sm1^vi	3.728 (18)	Sm1—Li1^i	3.728 (18)
Li1—Sm1^vii	3.728 (18)	Sm1—Li1^xiv	3.728 (18)
Li2—Li1^viii	2.891 (10)	Sm1—Li1^viii	3.728 (18)
Li2—Li1^i	2.891 (10)	Bi1—Li1^i	2.787 (7)
Li2—Li1^ix	2.891 (10)	Bi1—Li1^ii	2.787 (7)
Li2—Li1^iii	2.891 (10)	Bi1—Li1^iii	2.787 (7)
Li2—Li1^x	2.891 (10)	Bi1—Sm1^iv	3.2415 (4)
Li2—Bi1^i	3.2589 (4)	Bi1—Sm1^v	3.2415 (4)
Li2—Bi1^ix	3.2589 (4)	Bi1—Li2^iv	3.2589 (4)
Li2—Bi1^viii	3.2589 (4)	Bi1—Li2^v	3.2589 (4)
Li2—Bi1	3.2589 (4)
Bi1^i—Li1—Bi1^ii	112.7 (4)	Li1^i—Li2—Bi1^x	53.5 (2)
Bi1^i—Li1—Bi1^iii	112.7 (4)	Li1^ix—Li2—Bi1^x	126.5 (2)
Bi1^ii—Li1—Bi1^iii	112.7 (4)	Li1—Li2—Bi1^x	126.5 (2)
Bi1^i—Li1—Li2^iv	173.9 (10)	Li1^iii—Li2—Bi1^x	123.2 (5)
Bi1^ii—Li1—Li2^iv	70.02 (5)	Li1^x—Li2—Bi1^x	56.8 (5)
Bi1^iii—Li1—Li2^iv	70.02 (5)	Bi1^i—Li2—Bi1^x	89.226 (12)
Bi1^i—Li1—Li2	70.02 (5)	Bi1^ix—Li2—Bi1^x	90.774 (12)
Bi1^ii—Li1—Li2	173.9 (10)	Bi1^viii—Li2—Bi1^x	89.226 (12)
Bi1^iii—Li1—Li2	70.02 (5)	Bi1—Li2—Bi1^x	90.774 (12)
Li2^iv—Li1—Li2	106.7 (5)	Bi1^iii—Li2—Bi1^x	180.0
Bi1^i—Li1—Li2^v	70.02 (5)	Bi1^xi—Sm1—Bi1^xii	91.398 (12)
Bi1^ii—Li1—Li2^v	70.02 (5)	Bi1^xi—Sm1—Bi1^ix	88.602 (12)
Bi1^iii—Li1—Li2^v	173.9 (10)	Bi1^xii—Sm1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.7 (5)	Bi1^xi—Sm1—Bi1	180.0
Li2—Li1—Li2^v	106.7 (5)	Bi1^xii—Sm1—Bi1	88.602 (12)
Bi1^i—Li1—Bi1	106.0 (5)	Bi1^ix—Sm1—Bi1	91.398 (12)
Bi1^ii—Li1—Bi1	106.0 (5)	Bi1^xi—Sm1—Bi1^xiii	91.398 (12)
Bi1^iii—Li1—Bi1	106.0 (5)	Bi1^xii—Sm1—Bi1^xiii	91.398 (12)
Li2^iv—Li1—Bi1	67.9 (5)	Bi1^ix—Sm1—Bi1^xiii	88.602 (12)
Li2—Li1—Bi1	67.9 (5)	Bi1—Sm1—Bi1^xiii	88.602 (12)
Li2^v—Li1—Bi1	67.9 (5)	Bi1^xi—Sm1—Bi1^x	88.602 (12)
Bi1^i—Li1—Li1^i	55.08 (15)	Bi1^xii—Sm1—Bi1^x	88.602 (12)
Bi1^ii—Li1—Li1^i	123.1 (4)	Bi1^ix—Sm1—Bi1^x	91.398 (12)
Bi1^iii—Li1—Li1^i	123.1 (4)	Bi1—Sm1—Bi1^x	91.398 (12)
Li2^iv—Li1—Li1^i	118.8 (11)	Bi1^xiii—Sm1—Bi1^x	180.0
Li2—Li1—Li1^i	53.4 (3)	Bi1^xi—Sm1—Li2	124.270 (9)
Li2^v—Li1—Li1^i	53.4 (3)	Bi1^xii—Sm1—Li2	124.270 (9)
Bi1—Li1—Li1^i	50.9 (7)	Bi1^ix—Sm1—Li2	55.730 (9)
Bi1^i—Li1—Li1^iii	123.1 (4)	Bi1—Sm1—Li2	55.730 (9)
Bi1^ii—Li1—Li1^iii	123.1 (4)	Bi1^xiii—Sm1—Li2	124.269 (9)
Bi1^iii—Li1—Li1^iii	55.08 (16)	Bi1^x—Sm1—Li2	55.731 (9)
Li2^iv—Li1—Li1^iii	53.4 (3)	Bi1^xi—Sm1—Li2^xiv	55.730 (8)
Li2—Li1—Li1^iii	53.4 (3)	Bi1^xii—Sm1—Li2^xiv	55.730 (9)
Li2^v—Li1—Li1^iii	118.8 (11)	Bi1^ix—Sm1—Li2^xiv	124.270 (9)
Bi1—Li1—Li1^iii	50.9 (7)	Bi1—Sm1—Li2^xiv	124.270 (9)
Li1^i—Li1—Li1^iii	84.5 (10)	Bi1^xiii—Sm1—Li2^xiv	55.731 (9)
Bi1^i—Li1—Li1^ii	123.1 (4)	Bi1^x—Sm1—Li2^xiv	124.269 (9)
Bi1^ii—Li1—Li1^ii	55.08 (15)	Li2—Sm1—Li2^xiv	180.0
Bi1^iii—Li1—Li1^ii	123.1 (4)	Bi1^xi—Sm1—Li1^xv	46.49 (5)
Li2^iv—Li1—Li1^ii	53.4 (3)	Bi1^xii—Sm1—Li1^xv	101.7 (3)
Li2—Li1—Li1^ii	118.8 (11)	Bi1^ix—Sm1—Li1^xv	78.3 (3)
Li2^v—Li1—Li1^ii	53.4 (3)	Bi1—Sm1—Li1^xv	133.51 (5)
Bi1—Li1—Li1^ii	50.9 (7)	Bi1^xiii—Sm1—Li1^xv	46.49 (5)
Li1^i—Li1—Li1^ii	84.5 (10)	Bi1^x—Sm1—Li1^xv	133.51 (5)
Li1^iii—Li1—Li1^ii	84.5 (10)	Li2—Sm1—Li1^xv	134.1 (3)
Bi1^i—Li1—Sm1^vi	57.5 (3)	Li2^xiv—Sm1—Li1^xv	45.9 (3)
Bi1^ii—Li1—Sm1^vi	57.5 (3)	Bi1^xi—Sm1—Li1^i	133.51 (5)
Bi1^iii—Li1—Sm1^vi	119.9 (8)	Bi1^xii—Sm1—Li1^i	78.3 (3)
Li2^iv—Li1—Sm1^vi	126.5 (3)	Bi1^ix—Sm1—Li1^i	101.7 (3)
Li2—Li1—Sm1^vi	126.5 (3)	Bi1—Sm1—Li1^i	46.49 (5)
Li2^v—Li1—Sm1^vi	66.18 (19)	Bi1^xiii—Sm1—Li1^i	133.51 (5)
Bi1—Li1—Sm1^vi	134.1 (3)	Bi1^x—Sm1—Li1^i	46.49 (5)
Li1^i—Li1—Sm1^vi	99.2 (3)	Li2—Sm1—Li1^i	45.9 (3)
Li1^iii—Li1—Sm1^vi	175.0 (9)	Li2^xiv—Sm1—Li1^i	134.1 (3)
Li1^ii—Li1—Sm1^vi	99.2 (3)	Li1^xv—Sm1—Li1^i	180.000 (1)
Bi1^i—Li1—Sm1^vii	119.9 (8)	Bi1^xi—Sm1—Li1^xiv	101.7 (3)
Bi1^ii—Li1—Sm1^vii	57.5 (3)	Bi1^xii—Sm1—Li1^xiv	46.49 (5)
Bi1^iii—Li1—Sm1^vii	57.5 (3)	Bi1^ix—Sm1—Li1^xiv	133.51 (5)
Li2^iv—Li1—Sm1^vii	66.18 (19)	Bi1—Sm1—Li1^xiv	78.3 (3)
Li2—Li1—Sm1^vii	126.5 (3)	Bi1^xiii—Sm1—Li1^xiv	46.49 (5)
Li2^v—Li1—Sm1^vii	126.5 (3)	Bi1^x—Sm1—Li1^xiv	133.51 (5)
Bi1—Li1—Sm1^vii	134.1 (3)	Li2—Sm1—Li1^xiv	134.1 (3)
Li1^i—Li1—Sm1^vii	175.0 (9)	Li2^xiv—Sm1—Li1^xiv	45.9 (3)
Li1^iii—Li1—Sm1^vii	99.2 (3)	Li1^xv—Sm1—Li1^xiv	77.0 (4)
Li1^ii—Li1—Sm1^vii	99.2 (3)	Li1^i—Sm1—Li1^xiv	103.0 (4)
Sm1^vi—Li1—Sm1^vii	77.0 (4)	Bi1^xi—Sm1—Li1^viii	78.3 (3)
Li1^viii—Li2—Li1^i	106.7 (5)	Bi1^xii—Sm1—Li1^viii	133.51 (5)
Li1^viii—Li2—Li1^ix	73.3 (5)	Bi1^ix—Sm1—Li1^viii	46.49 (5)
Li1^i—Li2—Li1^ix	180.000 (1)	Bi1—Sm1—Li1^viii	101.7 (3)
Li1^viii—Li2—Li1	179.999 (1)	Bi1^xiii—Sm1—Li1^viii	133.51 (5)
Li1^i—Li2—Li1	73.3 (5)	Bi1^x—Sm1—Li1^viii	46.49 (5)
Li1^ix—Li2—Li1	106.7 (5)	Li2—Sm1—Li1^viii	45.9 (3)
Li1^viii—Li2—Li1^iii	106.7 (5)	Li2^xiv—Sm1—Li1^viii	134.1 (3)
Li1^i—Li2—Li1^iii	106.7 (5)	Li1^xv—Sm1—Li1^viii	103.0 (4)
Li1^ix—Li2—Li1^iii	73.3 (5)	Li1^i—Sm1—Li1^viii	77.0 (4)
Li1—Li2—Li1^iii	73.3 (5)	Li1^xiv—Sm1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	73.3 (5)	Li1^i—Bi1—Li1^ii	112.7 (4)
Li1^i—Li2—Li1^x	73.3 (5)	Li1^i—Bi1—Li1^iii	112.7 (4)
Li1^ix—Li2—Li1^x	106.7 (5)	Li1^ii—Bi1—Li1^iii	112.7 (4)
Li1—Li2—Li1^x	106.7 (5)	Li1^i—Bi1—Li1	74.0 (5)
Li1^iii—Li2—Li1^x	180.0	Li1^ii—Bi1—Li1	74.0 (5)
Li1^viii—Li2—Bi1^i	126.5 (2)	Li1^iii—Bi1—Li1	74.0 (5)
Li1^i—Li2—Bi1^i	56.8 (5)	Li1^i—Bi1—Sm1	76.0 (3)
Li1^ix—Li2—Bi1^i	123.2 (5)	Li1^ii—Bi1—Sm1	161.7 (5)
Li1—Li2—Bi1^i	53.5 (2)	Li1^iii—Bi1—Sm1	76.0 (3)
Li1^iii—Li2—Bi1^i	126.5 (2)	Li1—Bi1—Sm1	124.270 (9)
Li1^x—Li2—Bi1^i	53.5 (2)	Li1^i—Bi1—Sm1^iv	161.7 (5)
Li1^viii—Li2—Bi1^ix	53.5 (2)	Li1^ii—Bi1—Sm1^iv	76.0 (3)
Li1^i—Li2—Bi1^ix	123.2 (5)	Li1^iii—Bi1—Sm1^iv	76.0 (3)
Li1^ix—Li2—Bi1^ix	56.8 (5)	Li1—Bi1—Sm1^iv	124.270 (9)
Li1—Li2—Bi1^ix	126.5 (2)	Sm1—Bi1—Sm1^iv	91.398 (12)
Li1^iii—Li2—Bi1^ix	53.5 (2)	Li1^i—Bi1—Sm1^v	76.0 (3)
Li1^x—Li2—Bi1^ix	126.5 (2)	Li1^ii—Bi1—Sm1^v	76.0 (3)
Bi1^i—Li2—Bi1^ix	180.0	Li1^iii—Bi1—Sm1^v	161.7 (5)
Li1^viii—Li2—Bi1^viii	56.8 (5)	Li1—Bi1—Sm1^v	124.270 (9)
Li1^i—Li2—Bi1^viii	126.5 (2)	Sm1—Bi1—Sm1^v	91.398 (12)
Li1^ix—Li2—Bi1^viii	53.5 (2)	Sm1^iv—Bi1—Sm1^v	91.398 (12)
Li1—Li2—Bi1^viii	123.2 (5)	Li1^i—Bi1—Li2^iv	129.3 (5)
Li1^iii—Li2—Bi1^viii	126.5 (2)	Li1^ii—Bi1—Li2^iv	56.5 (3)
Li1^x—Li2—Bi1^viii	53.5 (2)	Li1^iii—Bi1—Li2^iv	56.5 (3)
Bi1^i—Li2—Bi1^viii	90.774 (12)	Li1—Bi1—Li2^iv	55.285 (9)
Bi1^ix—Li2—Bi1^viii	89.226 (12)	Sm1—Bi1—Li2^iv	131.325 (4)
Li1^viii—Li2—Bi1	123.2 (5)	Sm1^iv—Bi1—Li2^iv	68.985 (12)
Li1^i—Li2—Bi1	53.5 (2)	Sm1^v—Bi1—Li2^iv	131.325 (4)
Li1^ix—Li2—Bi1	126.5 (2)	Li1^i—Bi1—Li2^v	56.5 (3)
Li1—Li2—Bi1	56.8 (5)	Li1^ii—Bi1—Li2^v	56.5 (3)
Li1^iii—Li2—Bi1	53.5 (2)	Li1^iii—Bi1—Li2^v	129.3 (5)
Li1^x—Li2—Bi1	126.5 (2)	Li1—Bi1—Li2^v	55.285 (9)
Bi1^i—Li2—Bi1	89.226 (12)	Sm1—Bi1—Li2^v	131.325 (4)
Bi1^ix—Li2—Bi1	90.774 (12)	Sm1^iv—Bi1—Li2^v	131.325 (4)
Bi1^viii—Li2—Bi1	180.0	Sm1^v—Bi1—Li2^v	68.985 (13)
Li1^viii—Li2—Bi1^iii	126.5 (2)	Li2^iv—Bi1—Li2^v	90.774 (12)
Li1^i—Li2—Bi1^iii	126.5 (2)	Li1^i—Bi1—Li2	56.5 (3)
Li1^ix—Li2—Bi1^iii	53.5 (2)	Li1^ii—Bi1—Li2	129.3 (5)
Li1—Li2—Bi1^iii	53.5 (2)	Li1^iii—Bi1—Li2	56.5 (3)
Li1^iii—Li2—Bi1^iii	56.8 (5)	Li1—Bi1—Li2	55.285 (9)
Li1^x—Li2—Bi1^iii	123.2 (5)	Sm1—Bi1—Li2	68.985 (13)
Bi1^i—Li2—Bi1^iii	90.774 (12)	Sm1^iv—Bi1—Li2	131.325 (4)
Bi1^ix—Li2—Bi1^iii	89.226 (12)	Sm1^v—Bi1—Li2	131.325 (4)
Bi1^viii—Li2—Bi1^iii	90.774 (12)	Li2^iv—Bi1—Li2	90.774 (12)
Bi1—Li2—Bi1^iii	89.226 (12)	Li2^v—Bi1—Li2	90.774 (12)
Li1^viii—Li2—Bi1^x	53.5 (2)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.

(GdLi3Bi2) Gadolinium trilithium dibismuthide

Crystal data

GdLi3Bi2	Dx = 7.310 Mg m^−3
Mr = 596.03	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 547 reflections
a = 4.6188 (7) Å	θ = 2.8–24.7°
c = 7.328 (2) Å	µ = 76.75 mm^−1
V = 135.39 (5) Å^3	T = 200 K
Z = 1	Irregular, silver
F(000) = 239	0.02 × 0.02 × 0.02 mm

Data collection

Bruker APEXII CCD diffractometer	192 independent reflections
Radiation source: fine-focus sealed tube	177 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.051
φ and ω scans	θmax = 30.6°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
Tmin = 0.283, Tmax = 0.373	k = −6→6
2067 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.023	w = 1/[σ^2(Fo^2) + (0.0225P)^2 + 0.9138P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.048	(Δ/σ)max < 0.001
S = 1.08	Δρmax = 2.57 e Å^−3
192 reflections	Δρmin = −1.45 e Å^−3
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0016 (10)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li1	0.3333	0.6667	0.643 (5)	0.033 (7)*
Li2	0.0000	0.0000	0.5000	0.033 (7)*
Gd1	0.0000	0.0000	0.0000	0.0099 (3)
Bi1	0.3333	0.6667	0.24612 (8)	0.0109 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Gd1	0.0102 (3)	0.0102 (3)	0.0092 (5)	0.00512 (17)	0.000	0.000
Bi1	0.0105 (3)	0.0105 (3)	0.0118 (3)	0.00525 (13)	0.000	0.000

Geometric parameters (Å, º)

Li1—Bi1^i	2.788 (11)	Li2—Bi1^iii	3.2515 (6)
Li1—Bi1^ii	2.788 (11)	Li2—Bi1^x	3.2515 (6)
Li1—Bi1^iii	2.788 (11)	Gd1—Bi1^xi	3.2193 (5)
Li1—Li2^iv	2.865 (14)	Gd1—Bi1^xii	3.2193 (6)
Li1—Li2	2.865 (14)	Gd1—Bi1^ix	3.2193 (6)
Li1—Li2^v	2.865 (14)	Gd1—Bi1	3.2193 (6)
Li1—Bi1	2.91 (4)	Gd1—Bi1^xiii	3.2193 (6)
Li1—Li1^i	3.39 (5)	Gd1—Bi1^x	3.2193 (6)
Li1—Li1^iii	3.39 (5)	Gd1—Li2^xiv	3.6640 (10)
Li1—Li1^ii	3.39 (5)	Gd1—Li1^xv	3.74 (3)
Li1—Gd1^vi	3.74 (3)	Gd1—Li1^i	3.74 (3)
Li1—Gd1^vii	3.74 (3)	Gd1—Li1^xiv	3.74 (3)
Li2—Li1^viii	2.865 (14)	Gd1—Li1^viii	3.74 (3)
Li2—Li1^i	2.865 (14)	Bi1—Li1^i	2.788 (11)
Li2—Li1^ix	2.865 (14)	Bi1—Li1^ii	2.788 (11)
Li2—Li1^iii	2.865 (14)	Bi1—Li1^iii	2.788 (11)
Li2—Li1^x	2.865 (14)	Bi1—Gd1^iv	3.2193 (6)
Li2—Bi1^i	3.2515 (6)	Bi1—Gd1^v	3.2193 (6)
Li2—Bi1^ix	3.2515 (6)	Bi1—Li2^iv	3.2515 (6)
Li2—Bi1^viii	3.2515 (6)	Bi1—Li2^v	3.2515 (6)
Li2—Bi1	3.2515 (6)
Bi1^i—Li1—Bi1^ii	111.9 (7)	Li1^i—Li2—Bi1^x	53.8 (3)
Bi1^i—Li1—Bi1^iii	111.9 (7)	Li1^ix—Li2—Bi1^x	126.2 (3)
Bi1^ii—Li1—Bi1^iii	111.9 (7)	Li1—Li2—Bi1^x	126.2 (3)
Bi1^i—Li1—Li2^iv	175.5 (15)	Li1^iii—Li2—Bi1^x	123.6 (7)
Bi1^ii—Li1—Li2^iv	70.21 (5)	Li1^x—Li2—Bi1^x	56.4 (7)
Bi1^iii—Li1—Li2^iv	70.21 (5)	Bi1^i—Li2—Bi1^x	89.489 (17)
Bi1^i—Li1—Li2	70.21 (5)	Bi1^ix—Li2—Bi1^x	90.511 (17)
Bi1^ii—Li1—Li2	175.5 (15)	Bi1^viii—Li2—Bi1^x	89.489 (17)
Bi1^iii—Li1—Li2	70.21 (5)	Bi1—Li2—Bi1^x	90.511 (17)
Li2^iv—Li1—Li2	107.4 (8)	Bi1^iii—Li2—Bi1^x	180.0
Bi1^i—Li1—Li2^v	70.21 (5)	Bi1^xi—Gd1—Bi1^xii	91.674 (17)
Bi1^ii—Li1—Li2^v	70.21 (5)	Bi1^xi—Gd1—Bi1^ix	88.326 (17)
Bi1^iii—Li1—Li2^v	175.5 (15)	Bi1^xii—Gd1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	107.4 (8)	Bi1^xi—Gd1—Bi1	180.0
Li2—Li1—Li2^v	107.4 (8)	Bi1^xii—Gd1—Bi1	88.326 (17)
Bi1^i—Li1—Bi1	107.0 (7)	Bi1^ix—Gd1—Bi1	91.674 (17)
Bi1^ii—Li1—Bi1	107.0 (7)	Bi1^xi—Gd1—Bi1^xiii	91.674 (17)
Bi1^iii—Li1—Bi1	107.0 (7)	Bi1^xii—Gd1—Bi1^xiii	91.674 (17)
Li2^iv—Li1—Bi1	68.6 (7)	Bi1^ix—Gd1—Bi1^xiii	88.326 (17)
Li2—Li1—Bi1	68.6 (7)	Bi1—Gd1—Bi1^xiii	88.326 (17)
Li2^v—Li1—Bi1	68.6 (7)	Bi1^xi—Gd1—Bi1^x	88.326 (17)
Bi1^i—Li1—Li1^i	55.1 (3)	Bi1^xii—Gd1—Bi1^x	88.326 (17)
Bi1^ii—Li1—Li1^i	123.8 (5)	Bi1^ix—Gd1—Bi1^x	91.674 (17)
Bi1^iii—Li1—Li1^i	123.8 (5)	Bi1—Gd1—Bi1^x	91.674 (17)
Li2^iv—Li1—Li1^i	120.4 (17)	Bi1^xiii—Gd1—Bi1^x	180.0
Li2—Li1—Li1^i	53.7 (4)	Bi1^xi—Gd1—Li2	124.072 (12)
Li2^v—Li1—Li1^i	53.7 (4)	Bi1^xii—Gd1—Li2	124.072 (12)
Bi1—Li1—Li1^i	51.8 (10)	Bi1^ix—Gd1—Li2	55.928 (12)
Bi1^i—Li1—Li1^iii	123.8 (5)	Bi1—Gd1—Li2	55.928 (12)
Bi1^ii—Li1—Li1^iii	123.8 (5)	Bi1^xiii—Gd1—Li2	124.071 (12)
Bi1^iii—Li1—Li1^iii	55.1 (3)	Bi1^x—Gd1—Li2	55.929 (12)
Li2^iv—Li1—Li1^iii	53.7 (4)	Bi1^xi—Gd1—Li2^xiv	55.928 (12)
Li2—Li1—Li1^iii	53.7 (4)	Bi1^xii—Gd1—Li2^xiv	55.928 (12)
Li2^v—Li1—Li1^iii	120.4 (17)	Bi1^ix—Gd1—Li2^xiv	124.072 (12)
Bi1—Li1—Li1^iii	51.8 (10)	Bi1—Gd1—Li2^xiv	124.072 (12)
Li1^i—Li1—Li1^iii	85.8 (15)	Bi1^xiii—Gd1—Li2^xiv	55.929 (12)
Bi1^i—Li1—Li1^ii	123.8 (5)	Bi1^x—Gd1—Li2^xiv	124.071 (12)
Bi1^ii—Li1—Li1^ii	55.1 (3)	Li2—Gd1—Li2^xiv	180.0
Bi1^iii—Li1—Li1^ii	123.8 (5)	Bi1^xi—Gd1—Li1^xv	46.53 (6)
Li2^iv—Li1—Li1^ii	53.7 (4)	Bi1^xii—Gd1—Li1^xv	101.5 (4)
Li2—Li1—Li1^ii	120.4 (17)	Bi1^ix—Gd1—Li1^xv	78.5 (4)
Li2^v—Li1—Li1^ii	53.7 (4)	Bi1—Gd1—Li1^xv	133.47 (6)
Bi1—Li1—Li1^ii	51.8 (10)	Bi1^xiii—Gd1—Li1^xv	46.53 (6)
Li1^i—Li1—Li1^ii	85.8 (15)	Bi1^x—Gd1—Li1^xv	133.47 (6)
Li1^iii—Li1—Li1^ii	85.8 (15)	Li2—Gd1—Li1^xv	134.5 (4)
Bi1^i—Li1—Gd1^vi	56.9 (4)	Li2^xiv—Gd1—Li1^xv	45.5 (4)
Bi1^ii—Li1—Gd1^vi	56.9 (4)	Bi1^xi—Gd1—Li1^i	133.47 (6)
Bi1^iii—Li1—Gd1^vi	118.6 (12)	Bi1^xii—Gd1—Li1^i	78.5 (4)
Li2^iv—Li1—Gd1^vi	126.0 (5)	Bi1^ix—Gd1—Li1^i	101.5 (4)
Li2—Li1—Gd1^vi	126.0 (5)	Bi1—Gd1—Li1^i	46.53 (6)
Li2^v—Li1—Gd1^vi	65.9 (3)	Bi1^xiii—Gd1—Li1^i	133.47 (6)
Bi1—Li1—Gd1^vi	134.5 (4)	Bi1^x—Gd1—Li1^i	46.53 (6)
Li1^i—Li1—Gd1^vi	98.7 (5)	Li2—Gd1—Li1^i	45.5 (4)
Li1^iii—Li1—Gd1^vi	173.7 (14)	Li2^xiv—Gd1—Li1^i	134.5 (4)
Li1^ii—Li1—Gd1^vi	98.7 (5)	Li1^xv—Gd1—Li1^i	180.000 (1)
Bi1^i—Li1—Gd1^vii	118.6 (12)	Bi1^xi—Gd1—Li1^xiv	101.5 (4)
Bi1^ii—Li1—Gd1^vii	56.9 (4)	Bi1^xii—Gd1—Li1^xiv	46.53 (6)
Bi1^iii—Li1—Gd1^vii	56.9 (4)	Bi1^ix—Gd1—Li1^xiv	133.47 (6)
Li2^iv—Li1—Gd1^vii	65.9 (3)	Bi1—Gd1—Li1^xiv	78.5 (4)
Li2—Li1—Gd1^vii	126.0 (5)	Bi1^xiii—Gd1—Li1^xiv	46.53 (6)
Li2^v—Li1—Gd1^vii	126.0 (5)	Bi1^x—Gd1—Li1^xiv	133.47 (6)
Bi1—Li1—Gd1^vii	134.5 (4)	Li2—Gd1—Li1^xiv	134.5 (4)
Li1^i—Li1—Gd1^vii	173.7 (14)	Li2^xiv—Gd1—Li1^xiv	45.5 (4)
Li1^iii—Li1—Gd1^vii	98.7 (5)	Li1^xv—Gd1—Li1^xiv	76.4 (6)
Li1^ii—Li1—Gd1^vii	98.7 (5)	Li1^i—Gd1—Li1^xiv	103.6 (6)
Gd1^vi—Li1—Gd1^vii	76.4 (6)	Bi1^xi—Gd1—Li1^viii	78.5 (4)
Li1^viii—Li2—Li1^i	107.4 (8)	Bi1^xii—Gd1—Li1^viii	133.47 (6)
Li1^viii—Li2—Li1^ix	72.6 (8)	Bi1^ix—Gd1—Li1^viii	46.53 (6)
Li1^i—Li2—Li1^ix	180.000 (1)	Bi1—Gd1—Li1^viii	101.5 (4)
Li1^viii—Li2—Li1	179.999 (1)	Bi1^xiii—Gd1—Li1^viii	133.47 (6)
Li1^i—Li2—Li1	72.6 (8)	Bi1^x—Gd1—Li1^viii	46.53 (6)
Li1^ix—Li2—Li1	107.4 (8)	Li2—Gd1—Li1^viii	45.5 (4)
Li1^viii—Li2—Li1^iii	107.4 (8)	Li2^xiv—Gd1—Li1^viii	134.5 (4)
Li1^i—Li2—Li1^iii	107.4 (8)	Li1^xv—Gd1—Li1^viii	103.6 (6)
Li1^ix—Li2—Li1^iii	72.6 (8)	Li1^i—Gd1—Li1^viii	76.4 (6)
Li1—Li2—Li1^iii	72.6 (8)	Li1^xiv—Gd1—Li1^viii	180.0
Li1^viii—Li2—Li1^x	72.6 (8)	Li1^i—Bi1—Li1^ii	111.9 (7)
Li1^i—Li2—Li1^x	72.6 (8)	Li1^i—Bi1—Li1^iii	111.9 (7)
Li1^ix—Li2—Li1^x	107.4 (8)	Li1^ii—Bi1—Li1^iii	111.9 (7)
Li1—Li2—Li1^x	107.4 (8)	Li1^i—Bi1—Li1	73.1 (7)
Li1^iii—Li2—Li1^x	180.0 (14)	Li1^ii—Bi1—Li1	73.1 (7)
Li1^viii—Li2—Bi1^i	126.2 (3)	Li1^iii—Bi1—Li1	73.1 (8)
Li1^i—Li2—Bi1^i	56.4 (7)	Li1^i—Bi1—Gd1^iv	162.9 (7)
Li1^ix—Li2—Bi1^i	123.6 (7)	Li1^ii—Bi1—Gd1^iv	76.5 (5)
Li1—Li2—Bi1^i	53.8 (3)	Li1^iii—Bi1—Gd1^iv	76.5 (5)
Li1^iii—Li2—Bi1^i	126.2 (3)	Li1—Bi1—Gd1^iv	124.072 (12)
Li1^x—Li2—Bi1^i	53.8 (3)	Li1^i—Bi1—Gd1	76.5 (5)
Li1^viii—Li2—Bi1^ix	53.8 (3)	Li1^ii—Bi1—Gd1	162.9 (7)
Li1^i—Li2—Bi1^ix	123.6 (7)	Li1^iii—Bi1—Gd1	76.5 (5)
Li1^ix—Li2—Bi1^ix	56.4 (7)	Li1—Bi1—Gd1	124.072 (12)
Li1—Li2—Bi1^ix	126.2 (3)	Gd1^iv—Bi1—Gd1	91.674 (17)
Li1^iii—Li2—Bi1^ix	53.8 (3)	Li1^i—Bi1—Gd1^v	76.5 (5)
Li1^x—Li2—Bi1^ix	126.2 (3)	Li1^ii—Bi1—Gd1^v	76.5 (5)
Bi1^i—Li2—Bi1^ix	180.0	Li1^iii—Bi1—Gd1^v	162.9 (7)
Li1^viii—Li2—Bi1^viii	56.4 (7)	Li1—Bi1—Gd1^v	124.072 (13)
Li1^i—Li2—Bi1^viii	126.2 (3)	Gd1^iv—Bi1—Gd1^v	91.674 (17)
Li1^ix—Li2—Bi1^viii	53.8 (3)	Gd1—Bi1—Gd1^v	91.674 (17)
Li1—Li2—Bi1^viii	123.6 (7)	Li1^i—Bi1—Li2^iv	128.1 (7)
Li1^iii—Li2—Bi1^viii	126.2 (3)	Li1^ii—Bi1—Li2^iv	56.0 (4)
Li1^x—Li2—Bi1^viii	53.8 (3)	Li1^iii—Bi1—Li2^iv	56.0 (4)
Bi1^i—Li2—Bi1^viii	90.511 (17)	Li1—Bi1—Li2^iv	55.098 (12)
Bi1^ix—Li2—Bi1^viii	89.489 (17)	Gd1^iv—Bi1—Li2^iv	68.974 (17)
Li1^viii—Li2—Bi1	123.6 (7)	Gd1—Bi1—Li2^iv	131.317 (5)
Li1^i—Li2—Bi1	53.8 (3)	Gd1^v—Bi1—Li2^iv	131.317 (5)
Li1^ix—Li2—Bi1	126.2 (3)	Li1^i—Bi1—Li2^v	56.0 (4)
Li1—Li2—Bi1	56.4 (7)	Li1^ii—Bi1—Li2^v	56.0 (4)
Li1^iii—Li2—Bi1	53.8 (3)	Li1^iii—Bi1—Li2^v	128.1 (7)
Li1^x—Li2—Bi1	126.2 (3)	Li1—Bi1—Li2^v	55.098 (12)
Bi1^i—Li2—Bi1	89.489 (17)	Gd1^iv—Bi1—Li2^v	131.317 (5)
Bi1^ix—Li2—Bi1	90.511 (17)	Gd1—Bi1—Li2^v	131.317 (5)
Bi1^viii—Li2—Bi1	180.0	Gd1^v—Bi1—Li2^v	68.974 (17)
Li1^viii—Li2—Bi1^iii	126.2 (3)	Li2^iv—Bi1—Li2^v	90.511 (17)
Li1^i—Li2—Bi1^iii	126.2 (3)	Li1^i—Bi1—Li2	56.0 (4)
Li1^ix—Li2—Bi1^iii	53.8 (3)	Li1^ii—Bi1—Li2	128.1 (7)
Li1—Li2—Bi1^iii	53.8 (3)	Li1^iii—Bi1—Li2	56.0 (4)
Li1^iii—Li2—Bi1^iii	56.4 (7)	Li1—Bi1—Li2	55.098 (12)
Li1^x—Li2—Bi1^iii	123.6 (7)	Gd1^iv—Bi1—Li2	131.317 (5)
Bi1^i—Li2—Bi1^iii	90.511 (17)	Gd1—Bi1—Li2	68.974 (17)
Bi1^ix—Li2—Bi1^iii	89.489 (17)	Gd1^v—Bi1—Li2	131.317 (5)
Bi1^viii—Li2—Bi1^iii	90.511 (17)	Li2^iv—Bi1—Li2	90.511 (17)
Bi1—Li2—Bi1^iii	89.489 (17)	Li2^v—Bi1—Li2	90.511 (17)
Li1^viii—Li2—Bi1^x	53.8 (3)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.

(TbLi3Bi2) Terbium trilithium dibismuthide

Crystal data

TbLi3Bi2	Dx = 7.358 Mg m^−3
Mr = 597.70	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P3m1	Cell parameters from 1076 reflections
a = 4.6165 (9) Å	θ = 2.8–30.1°
c = 7.3087 (14) Å	µ = 77.84 mm^−1
V = 134.90 (5) Å^3	T = 200 K
Z = 1	Irregular, silver
F(000) = 240	0.06 × 0.05 × 0.05 mm

Data collection

Bruker APEXII CCD diffractometer	185 independent reflections
Radiation source: fine-focus sealed tube	183 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
φ and ω scans	θmax = 30.3°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	h = −6→6
Tmin = 0.088, Tmax = 0.124	k = −6→6
2012 measured reflections	l = −9→9

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.018	w = 1/[σ^2(Fo^2) + (0.0188P)^2 + 0.6736P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.039	(Δ/σ)max < 0.001
S = 1.17	Δρmax = 1.17 e Å^−3
185 reflections	Δρmin = −3.33 e Å^−3
9 parameters	Extinction correction: SHELXTL (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0260 (17)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Li1	0.3333	0.6667	0.647 (3)	0.017 (4)*
Li2	0.0000	0.0000	0.5000	0.017 (4)*
Tb1	0.0000	0.0000	0.0000	0.0068 (2)
Bi1	0.3333	0.6667	0.24492 (6)	0.0072 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tb1	0.0074 (3)	0.0074 (3)	0.0058 (4)	0.00368 (13)	0.000	0.000
Bi1	0.0072 (2)	0.0072 (2)	0.0073 (3)	0.00359 (11)	0.000	0.000

Geometric parameters (Å, º)

Li1—Bi1^i	2.779 (7)	Li2—Bi1^iii	3.2527 (5)
Li1—Bi1^ii	2.779 (7)	Li2—Bi1^x	3.2527 (5)
Li1—Bi1^iii	2.779 (7)	Tb1—Bi1^xi	3.2106 (5)
Li1—Li2^iv	2.874 (9)	Tb1—Bi1^xii	3.2106 (5)
Li1—Li2	2.874 (9)	Tb1—Bi1^ix	3.2106 (5)
Li1—Li2^v	2.874 (9)	Tb1—Bi1	3.2106 (5)
Li1—Bi1	2.94 (2)	Tb1—Bi1^xiii	3.2107 (5)
Li1—Li1^i	3.43 (3)	Tb1—Bi1^x	3.2107 (5)
Li1—Li1^iii	3.43 (3)	Tb1—Li2^xiv	3.6544 (7)
Li1—Li1^ii	3.43 (3)	Tb1—Li1^xv	3.708 (17)
Li1—Tb1^vi	3.708 (17)	Tb1—Li1^i	3.708 (17)
Li1—Tb1^vii	3.708 (17)	Tb1—Li1^xiv	3.708 (17)
Li2—Li1^viii	2.874 (9)	Tb1—Li1^viii	3.708 (17)
Li2—Li1^i	2.874 (9)	Bi1—Li1^i	2.779 (7)
Li2—Li1^ix	2.874 (9)	Bi1—Li1^ii	2.779 (7)
Li2—Li1^iii	2.874 (9)	Bi1—Li1^iii	2.779 (7)
Li2—Li1^x	2.874 (9)	Bi1—Tb1^iv	3.2106 (5)
Li2—Bi1^i	3.2526 (5)	Bi1—Tb1^v	3.2106 (5)
Li2—Bi1^ix	3.2526 (5)	Bi1—Li2^v	3.2526 (5)
Li2—Bi1^viii	3.2526 (5)	Bi1—Li2^iv	3.2526 (5)
Li2—Bi1	3.2526 (5)
Bi1^i—Li1—Bi1^ii	112.3 (4)	Li1^i—Li2—Bi1^x	53.5 (2)
Bi1^i—Li1—Bi1^iii	112.3 (4)	Li1^ix—Li2—Bi1^x	126.5 (2)
Bi1^ii—Li1—Bi1^iii	112.3 (4)	Li1—Li2—Bi1^x	126.5 (2)
Bi1^i—Li1—Li2^iv	174.5 (9)	Li1^iii—Li2—Bi1^x	123.0 (4)
Bi1^ii—Li1—Li2^iv	70.22 (4)	Li1^x—Li2—Bi1^x	57.0 (4)
Bi1^iii—Li1—Li2^iv	70.22 (4)	Bi1^i—Li2—Bi1^x	89.587 (13)
Bi1^i—Li1—Li2	70.22 (4)	Bi1^ix—Li2—Bi1^x	90.413 (13)
Bi1^ii—Li1—Li2	174.5 (9)	Bi1^viii—Li2—Bi1^x	89.587 (13)
Bi1^iii—Li1—Li2	70.22 (4)	Bi1—Li2—Bi1^x	90.414 (13)
Li2^iv—Li1—Li2	106.8 (5)	Bi1^iii—Li2—Bi1^x	180.0
Bi1^i—Li1—Li2^v	70.22 (4)	Bi1^xi—Tb1—Bi1^xii	91.934 (13)
Bi1^ii—Li1—Li2^v	70.22 (4)	Bi1^xi—Tb1—Bi1^ix	88.066 (13)
Bi1^iii—Li1—Li2^v	174.5 (9)	Bi1^xii—Tb1—Bi1^ix	180.0
Li2^iv—Li1—Li2^v	106.8 (5)	Bi1^xi—Tb1—Bi1	180.0
Li2—Li1—Li2^v	106.8 (5)	Bi1^xii—Tb1—Bi1	88.066 (13)
Bi1^i—Li1—Bi1	106.5 (5)	Bi1^ix—Tb1—Bi1	91.934 (13)
Bi1^ii—Li1—Bi1	106.5 (5)	Bi1^xi—Tb1—Bi1^xiii	91.933 (13)
Bi1^iii—Li1—Bi1	106.5 (5)	Bi1^xii—Tb1—Bi1^xiii	91.933 (13)
Li2^iv—Li1—Bi1	68.0 (4)	Bi1^ix—Tb1—Bi1^xiii	88.067 (13)
Li2—Li1—Bi1	68.0 (4)	Bi1—Tb1—Bi1^xiii	88.066 (13)
Li2^v—Li1—Bi1	68.0 (4)	Bi1^xi—Tb1—Bi1^x	88.067 (13)
Bi1^i—Li1—Li1^i	55.40 (15)	Bi1^xii—Tb1—Bi1^x	88.067 (13)
Bi1^ii—Li1—Li1^i	123.4 (3)	Bi1^ix—Tb1—Bi1^x	91.933 (13)
Bi1^iii—Li1—Li1^i	123.4 (3)	Bi1—Tb1—Bi1^x	91.934 (13)
Li2^iv—Li1—Li1^i	119.1 (11)	Bi1^xiii—Tb1—Bi1^x	180.0
Li2—Li1—Li1^i	53.4 (2)	Bi1^xi—Tb1—Li2	123.885 (10)
Li2^v—Li1—Li1^i	53.4 (2)	Bi1^xii—Tb1—Li2	123.885 (9)
Bi1—Li1—Li1^i	51.1 (6)	Bi1^ix—Tb1—Li2	56.115 (9)
Bi1^i—Li1—Li1^iii	123.4 (3)	Bi1—Tb1—Li2	56.115 (9)
Bi1^ii—Li1—Li1^iii	123.4 (3)	Bi1^xiii—Tb1—Li2	123.885 (10)
Bi1^iii—Li1—Li1^iii	55.40 (15)	Bi1^x—Tb1—Li2	56.115 (10)
Li2^iv—Li1—Li1^iii	53.4 (2)	Bi1^xi—Tb1—Li2^xiv	56.115 (10)
Li2—Li1—Li1^iii	53.4 (2)	Bi1^xii—Tb1—Li2^xiv	56.115 (9)
Li2^v—Li1—Li1^iii	119.1 (11)	Bi1^ix—Tb1—Li2^xiv	123.885 (9)
Bi1—Li1—Li1^iii	51.1 (6)	Bi1—Tb1—Li2^xiv	123.885 (9)
Li1^i—Li1—Li1^iii	84.7 (9)	Bi1^xiii—Tb1—Li2^xiv	56.115 (10)
Bi1^i—Li1—Li1^ii	123.4 (3)	Bi1^x—Tb1—Li2^xiv	123.885 (10)
Bi1^ii—Li1—Li1^ii	55.40 (15)	Li2—Tb1—Li2^xiv	180.0
Bi1^iii—Li1—Li1^ii	123.4 (3)	Bi1^xi—Tb1—Li1^xv	46.69 (4)
Li2^iv—Li1—Li1^ii	53.4 (2)	Bi1^xii—Tb1—Li1^xv	102.1 (3)
Li2—Li1—Li1^ii	119.1 (11)	Bi1^ix—Tb1—Li1^xv	77.9 (3)
Li2^v—Li1—Li1^ii	53.4 (2)	Bi1—Tb1—Li1^xv	133.31 (4)
Bi1—Li1—Li1^ii	51.1 (6)	Bi1^xiii—Tb1—Li1^xv	46.69 (4)
Li1^i—Li1—Li1^ii	84.7 (9)	Bi1^x—Tb1—Li1^xv	133.31 (4)
Li1^iii—Li1—Li1^ii	84.7 (9)	Li2—Tb1—Li1^xv	134.0 (3)
Bi1^i—Li1—Tb1^vi	57.2 (3)	Li2^xiv—Tb1—Li1^xv	46.0 (3)
Bi1^ii—Li1—Tb1^vi	57.2 (3)	Bi1^xi—Tb1—Li1^i	133.31 (4)
Bi1^iii—Li1—Tb1^vi	119.5 (7)	Bi1^xii—Tb1—Li1^i	77.9 (3)
Li2^iv—Li1—Tb1^vi	126.4 (3)	Bi1^ix—Tb1—Li1^i	102.1 (3)
Li2—Li1—Tb1^vi	126.4 (3)	Bi1—Tb1—Li1^i	46.69 (4)
Li2^v—Li1—Tb1^vi	66.04 (18)	Bi1^xiii—Tb1—Li1^i	133.31 (4)
Bi1—Li1—Tb1^vi	134.0 (3)	Bi1^x—Tb1—Li1^i	46.69 (4)
Li1^i—Li1—Tb1^vi	99.0 (3)	Li2—Tb1—Li1^i	46.0 (3)
Li1^iii—Li1—Tb1^vi	174.9 (9)	Li2^xiv—Tb1—Li1^i	134.0 (3)
Li1^ii—Li1—Tb1^vi	99.0 (3)	Li1^xv—Tb1—Li1^i	180.000 (1)
Bi1^i—Li1—Tb1^vii	119.5 (7)	Bi1^xi—Tb1—Li1^xiv	102.1 (3)
Bi1^ii—Li1—Tb1^vii	57.2 (3)	Bi1^xii—Tb1—Li1^xiv	46.69 (4)
Bi1^iii—Li1—Tb1^vii	57.2 (3)	Bi1^ix—Tb1—Li1^xiv	133.31 (4)
Li2^iv—Li1—Tb1^vii	66.04 (18)	Bi1—Tb1—Li1^xiv	77.9 (3)
Li2—Li1—Tb1^vii	126.4 (3)	Bi1^xiii—Tb1—Li1^xiv	46.69 (4)
Li2^v—Li1—Tb1^vii	126.4 (3)	Bi1^x—Tb1—Li1^xiv	133.31 (4)
Bi1—Li1—Tb1^vii	134.0 (3)	Li2—Tb1—Li1^xiv	134.0 (3)
Li1^i—Li1—Tb1^vii	174.9 (9)	Li2^xiv—Tb1—Li1^xiv	46.0 (3)
Li1^iii—Li1—Tb1^vii	99.0 (3)	Li1^xv—Tb1—Li1^xiv	77.0 (4)
Li1^ii—Li1—Tb1^vii	99.0 (3)	Li1^i—Tb1—Li1^xiv	103.0 (4)
Tb1^vi—Li1—Tb1^vii	77.0 (4)	Bi1^xi—Tb1—Li1^viii	77.9 (3)
Li1^viii—Li2—Li1^i	106.8 (5)	Bi1^xii—Tb1—Li1^viii	133.31 (4)
Li1^viii—Li2—Li1^ix	73.2 (5)	Bi1^ix—Tb1—Li1^viii	46.69 (4)
Li1^i—Li2—Li1^ix	180.000 (1)	Bi1—Tb1—Li1^viii	102.1 (3)
Li1^viii—Li2—Li1	180.000 (1)	Bi1^xiii—Tb1—Li1^viii	133.31 (4)
Li1^i—Li2—Li1	73.2 (5)	Bi1^x—Tb1—Li1^viii	46.69 (4)
Li1^ix—Li2—Li1	106.8 (5)	Li2—Tb1—Li1^viii	46.0 (3)
Li1^viii—Li2—Li1^iii	106.8 (5)	Li2^xiv—Tb1—Li1^viii	134.0 (3)
Li1^i—Li2—Li1^iii	106.8 (5)	Li1^xv—Tb1—Li1^viii	103.0 (4)
Li1^ix—Li2—Li1^iii	73.2 (5)	Li1^i—Tb1—Li1^viii	77.0 (4)
Li1—Li2—Li1^iii	73.2 (5)	Li1^xiv—Tb1—Li1^viii	180.0 (5)
Li1^viii—Li2—Li1^x	73.2 (5)	Li1^i—Bi1—Li1^ii	112.3 (4)
Li1^i—Li2—Li1^x	73.2 (5)	Li1^i—Bi1—Li1^iii	112.3 (4)
Li1^ix—Li2—Li1^x	106.8 (5)	Li1^ii—Bi1—Li1^iii	112.3 (4)
Li1—Li2—Li1^x	106.8 (5)	Li1^i—Bi1—Li1	73.5 (5)
Li1^iii—Li2—Li1^x	180.0	Li1^ii—Bi1—Li1	73.5 (5)
Li1^viii—Li2—Bi1^i	126.5 (2)	Li1^iii—Bi1—Li1	73.5 (5)
Li1^i—Li2—Bi1^i	57.0 (4)	Li1^i—Bi1—Tb1^iv	162.6 (5)
Li1^ix—Li2—Bi1^i	123.0 (4)	Li1^ii—Bi1—Tb1^iv	76.1 (3)
Li1—Li2—Bi1^i	53.5 (2)	Li1^iii—Bi1—Tb1^iv	76.1 (3)
Li1^iii—Li2—Bi1^i	126.5 (2)	Li1—Bi1—Tb1^iv	123.885 (10)
Li1^x—Li2—Bi1^i	53.5 (2)	Li1^i—Bi1—Tb1	76.1 (3)
Li1^viii—Li2—Bi1^ix	53.5 (2)	Li1^ii—Bi1—Tb1	162.6 (5)
Li1^i—Li2—Bi1^ix	123.0 (4)	Li1^iii—Bi1—Tb1	76.1 (3)
Li1^ix—Li2—Bi1^ix	57.0 (4)	Li1—Bi1—Tb1	123.885 (9)
Li1—Li2—Bi1^ix	126.5 (2)	Tb1^iv—Bi1—Tb1	91.934 (13)
Li1^iii—Li2—Bi1^ix	53.5 (2)	Li1^i—Bi1—Tb1^v	76.1 (3)
Li1^x—Li2—Bi1^ix	126.5 (2)	Li1^ii—Bi1—Tb1^v	76.1 (3)
Bi1^i—Li2—Bi1^ix	180.0	Li1^iii—Bi1—Tb1^v	162.6 (5)
Li1^viii—Li2—Bi1^viii	57.0 (4)	Li1—Bi1—Tb1^v	123.885 (10)
Li1^i—Li2—Bi1^viii	126.5 (2)	Tb1^iv—Bi1—Tb1^v	91.934 (13)
Li1^ix—Li2—Bi1^viii	53.5 (2)	Tb1—Bi1—Tb1^v	91.934 (13)
Li1—Li2—Bi1^viii	123.0 (4)	Li1^i—Bi1—Li2^v	56.3 (2)
Li1^iii—Li2—Bi1^viii	126.5 (2)	Li1^ii—Bi1—Li2^v	56.3 (2)
Li1^x—Li2—Bi1^viii	53.5 (2)	Li1^iii—Bi1—Li2^v	128.6 (5)
Bi1^i—Li2—Bi1^viii	90.414 (13)	Li1—Bi1—Li2^v	55.028 (9)
Bi1^ix—Li2—Bi1^viii	89.586 (13)	Tb1^iv—Bi1—Li2^v	131.276 (5)
Li1^viii—Li2—Bi1	123.0 (4)	Tb1—Bi1—Li2^v	131.276 (4)
Li1^i—Li2—Bi1	53.5 (2)	Tb1^v—Bi1—Li2^v	68.857 (15)
Li1^ix—Li2—Bi1	126.5 (2)	Li1^i—Bi1—Li2^iv	128.6 (5)
Li1—Li2—Bi1	57.0 (4)	Li1^ii—Bi1—Li2^iv	56.3 (2)
Li1^iii—Li2—Bi1	53.5 (2)	Li1^iii—Bi1—Li2^iv	56.3 (2)
Li1^x—Li2—Bi1	126.5 (2)	Li1—Bi1—Li2^iv	55.028 (9)
Bi1^i—Li2—Bi1	89.586 (13)	Tb1^iv—Bi1—Li2^iv	68.857 (15)
Bi1^ix—Li2—Bi1	90.414 (13)	Tb1—Bi1—Li2^iv	131.276 (5)
Bi1^viii—Li2—Bi1	180.0	Tb1^v—Bi1—Li2^iv	131.276 (5)
Li1^viii—Li2—Bi1^iii	126.5 (2)	Li2^v—Bi1—Li2^iv	90.413 (13)
Li1^i—Li2—Bi1^iii	126.5 (2)	Li1^i—Bi1—Li2	56.3 (2)
Li1^ix—Li2—Bi1^iii	53.5 (2)	Li1^ii—Bi1—Li2	128.6 (5)
Li1—Li2—Bi1^iii	53.5 (2)	Li1^iii—Bi1—Li2	56.3 (2)
Li1^iii—Li2—Bi1^iii	57.0 (4)	Li1—Bi1—Li2	55.028 (10)
Li1^x—Li2—Bi1^iii	123.0 (4)	Tb1^iv—Bi1—Li2	131.276 (5)
Bi1^i—Li2—Bi1^iii	90.413 (13)	Tb1—Bi1—Li2	68.857 (15)
Bi1^ix—Li2—Bi1^iii	89.587 (13)	Tb1^v—Bi1—Li2	131.276 (5)
Bi1^viii—Li2—Bi1^iii	90.413 (13)	Li2^v—Bi1—Li2	90.413 (14)
Bi1—Li2—Bi1^iii	89.586 (13)	Li2^iv—Bi1—Li2	90.413 (13)
Li1^viii—Li2—Bi1^x	53.5 (2)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+1, −z+1; (iv) x, y+1, z; (v) x+1, y+1, z; (vi) x+1, y+1, z+1; (vii) x, y+1, z+1; (viii) −x, −y, −z+1; (ix) x−1, y−1, z; (x) x, y−1, z; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z; (xiii) −x, −y+1, −z; (xiv) x, y, z−1; (xv) x−1, y−1, z−1.